Adrian J Mulholland (A J Mulholland, Adrian Mulholland)

ISNI ORCID

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 94

Top Venues

Journal of chemical information and modeling

Journal of the American Chemical Society

ACS catalysis

Journal of chemical theory and computation

University of Bristol

This page only lists publications with an associated author ORCID identifier.

Affiliation History

University of Bristol Oct 01 1997

United Kingdom

Professor of Chemistry :: School of Chemistry

Publications

Bundit Kamsri, Pharit Kamsri, Auradee Punkvang, Aunlika Chimprasit, Patchreenart Saparpakorn, Supa Hannongbua, James Spencer, Ana Sofia F Oliveira, Adrian J Mulholland, Pornpan Pungpo
Signal Propagation in the ATPase Domain of Mycobacterium tuberculosis DNA Gyrase from Dynamical-Nonequilibrium Molecular Dynamics Simulations. Biochemistry 63 (11) (2024)
Bundit Kamsri, Pharit Kamsri, Auradee Punkvang, Aunlika Chimprasit, Patchreenart Saparpakorn, Supa Hannongbua, James Spencer, Ana Sofia F Oliveira, Adrian J Mulholland, Pornpan Pungpo
Signal Propagation in the ATPase Domain of Mycobacterium tuberculosis DNA Gyrase from Dynamical-Nonequilibrium Molecular Dynamics Simulations. Biochemistry (2024)
Christopher Fröhlich, H Adrian Bunzel, Karol Buda, Adrian J Mulholland, Marc W Van der Kamp, Pål J Johnsen, Hanna-Kirsti S Leiros, Nobuhiko Tokuriki
Epistasis arises from shifting the rate-limiting step during enzyme evolution of a β-lactamase. Nature catalysis 7 (5) (2024)
Christopher Fröhlich, H Adrian Bunzel, Karol Buda, Adrian J Mulholland, Marc W Van der Kamp, Pål J Johnsen, Hanna-Kirsti S Leiros, Nobuhiko Tokuriki
Epistasis arises from shifting the rate-limiting step during enzyme evolution of a β-lactamase. Nature catalysis 7 (5) (2024)
Joe Crossley-Lewis, Josh Dunn, Isabel F Hickman, Fiona Jackson, Glenn J Sunley, Corneliu Buda, Adrian J Mulholland, Neil L Allan
Multilevel quantum mechanical calculations show the role of promoter molecules in the dehydration of methanol to dimethyl ether in H-ZSM-5. Physical chemistry chemical physics : PCCP 26 (23) (2024)
Bongkochawan Pakamwong, Paptawan Thongdee, Bundit Kamsri, Nareudon Phusi, Somjintana Taveepanich, Kampanart Chayajarus, Pharit Kamsri, Auradee Punkvang, Supa Hannongbua, Jidapa Sangswan, Khomson Suttisintong, Sanya Sureram, Prasat Kittakoop, Poonpilas Hongmanee, Pitak Santanirand, Jiraporn Leanpolchareanchai, James Spencer, Adrian J Mulholland, Pornpan Pungpo
Ligand-Based Virtual Screening for Discovery of Indole Derivatives as Potent DNA Gyrase ATPase Inhibitors Active against Mycobacterium tuberculosis and Hit Validation by Biological Assays. Journal of chemical information and modeling 64 (15) (2024)
Bongkochawan Pakamwong, Paptawan Thongdee, Bundit Kamsri, Nareudon Phusi, Somjintana Taveepanich, Kampanart Chayajarus, Pharit Kamsri, Auradee Punkvang, Supa Hannongbua, Jidapa Sangswan, Khomson Suttisintong, Sanya Sureram, Prasat Kittakoop, Poonpilas Hongmanee, Pitak Santanirand, Jiraporn Leanpolchareanchai, James Spencer, Adrian J Mulholland, Pornpan Pungpo
Ligand-Based Virtual Screening for Discovery of Indole Derivatives as Potent DNA Gyrase ATPase Inhibitors Active against Mycobacterium tuberculosis and Hit Validation by Biological Assays. Journal of chemical information and modeling 64 (15) (2024)
Emma J Walker, Carlin J Hamill, Rory Crean, Michael S Connolly, Annmaree K Warrender, Kirsty L Kraakman, Erica J Prentice, Alistair Steyn-Ross, Moira Steyn-Ross, Christopher R Pudney, Marc W Van der Kamp, Louis A Schipper, Adrian J Mulholland, Vickery L Arcus
Cooperative Conformational Transitions Underpin the Activation Heat Capacity in the Temperature Dependence of Enzyme Catalysis. ACS catalysis 14 (7) (2024)
Emma J Walker, Carlin J Hamill, Rory Crean, Michael S Connolly, Annmaree K Warrender, Kirsty L Kraakman, Erica J Prentice, Alistair Steyn-Ross, Moira Steyn-Ross, Christopher R Pudney, Marc W Van der Kamp, Louis A Schipper, Adrian J Mulholland, Vickery L Arcus
Cooperative Conformational Transitions Underpin the Activation Heat Capacity in the Temperature Dependence of Enzyme Catalysis. ACS catalysis 14 (7) (2024)
Bongkochawan Pakamwong, Paptawan Thongdee, Bundit Kamsri, Nareudon Phusi, Somjintana Taveepanich, Kampanart Chayajarus, Pharit Kamsri, Auradee Punkvang, Supa Hannongbua, Jidapa Sangswan, Khomson Suttisintong, Sanya Sureram, Prasat Kittakoop, Poonpilas Hongmanee, Pitak Santanirand, Jiraporn Leanpolchareanchai, James Spencer, Adrian J Mulholland, Pornpan Pungpo
Ligand-Based Virtual Screening for Discovery of Indole Derivatives as Potent DNA Gyrase ATPase Inhibitors Active against Mycobacterium tuberculosis and Hit Validation by Biological Assays. Journal of chemical information and modeling 64 (15) (2024)
Bongkochawan Pakamwong, Paptawan Thongdee, Bundit Kamsri, Nareudon Phusi, Somjintana Taveepanich, Kampanart Chayajarus, Pharit Kamsri, Auradee Punkvang, Supa Hannongbua, Jidapa Sangswan, Khomson Suttisintong, Sanya Sureram, Prasat Kittakoop, Poonpilas Hongmanee, Pitak Santanirand, Jiraporn Leanpolchareanchai, James Spencer, Adrian J Mulholland, Pornpan Pungpo
Ligand-Based Virtual Screening for Discovery of Indole Derivatives as Potent DNA Gyrase ATPase Inhibitors Active against Mycobacterium tuberculosis and Hit Validation by Biological Assays. Journal of chemical information and modeling (2024)
Hira Jabeen, Michael Beer, James Spencer, Marc W Van der Kamp, H Adrian Bunzel, Adrian J Mulholland
Electric Fields Are a Key Determinant of Carbapenemase Activity in Class A β-Lactamases. ACS catalysis 14 (9) (2024)
Joe Crossley-Lewis, Josh Dunn, Isabel F Hickman, Fiona Jackson, Glenn J Sunley, Corneliu Buda, Adrian J Mulholland, Neil L Allan
Multilevel quantum mechanical calculations show the role of promoter molecules in the dehydration of methanol to dimethyl ether in H-ZSM-5. Physical chemistry chemical physics : PCCP (2024)
Bundit Kamsri, Pharit Kamsri, Auradee Punkvang, Aunlika Chimprasit, Patchreenart Saparpakorn, Supa Hannongbua, James Spencer, Ana Sofia F Oliveira, Adrian J Mulholland, Pornpan Pungpo
Signal Propagation in the ATPase Domain of Mycobacterium tuberculosis DNA Gyrase from Dynamical-Nonequilibrium Molecular Dynamics Simulations. Biochemistry 63 (11) (2024)
Emma J Walker, Carlin J Hamill, Rory Crean, Michael S Connolly, Annmaree K Warrender, Kirsty L Kraakman, Erica J Prentice, Alistair Steyn-Ross, Moira Steyn-Ross, Christopher R Pudney, Marc W Van der Kamp, Louis A Schipper, Adrian J Mulholland, Vickery L Arcus
Cooperative Conformational Transitions Underpin the Activation Heat Capacity in the Temperature Dependence of Enzyme Catalysis. ACS catalysis 14 (7) (2024)
Bundit Kamsri, Pharit Kamsri, Auradee Punkvang, Aunlika Chimprasit, Patchreenart Saparpakorn, Supa Hannongbua, James Spencer, Ana Sofia F Oliveira, Adrian J Mulholland, Pornpan Pungpo
Signal Propagation in the ATPase Domain of Mycobacterium tuberculosis DNA Gyrase from Dynamical-Nonequilibrium Molecular Dynamics Simulations. Biochemistry 63 (11) (2024)
Bongkochawan Pakamwong, Paptawan Thongdee, Bundit Kamsri, Nareudon Phusi, Somjintana Taveepanich, Kampanart Chayajarus, Pharit Kamsri, Auradee Punkvang, Supa Hannongbua, Jidapa Sangswan, Khomson Suttisintong, Sanya Sureram, Prasat Kittakoop, Poonpilas Hongmanee, Pitak Santanirand, Jiraporn Leanpolchareanchai, James Spencer, Adrian J Mulholland, Pornpan Pungpo
Ligand-Based Virtual Screening for Discovery of Indole Derivatives as Potent DNA Gyrase ATPase Inhibitors Active against Mycobacterium tuberculosis and Hit Validation by Biological Assays. Journal of chemical information and modeling 64 (15) (2024)
Hira Jabeen, Michael Beer, James Spencer, Marc W Van der Kamp, H Adrian Bunzel, Adrian J Mulholland
Electric Fields Are a Key Determinant of Carbapenemase Activity in Class A β-Lactamases. ACS catalysis 14 (9) (2024)
Carlos Acevedo-Rocha, Amulyasai Bakshi, Uwe T Bornscheuer, Dominic J Campopiano, Janko Čivić, Ivana Drienovská, Friedrich Johannes Ehinger, Andrew Gomm, Artur Góra, Anthony P Green, Marko Hanzevacki, Jeremy N Harvey, Donald Hilvert, Meilan Huang, Amanda G Jarvis, Shina Caroline Lynn Kamerlin, Bruce R Lichtenstein, Louis Y P Luk, Stefan Lutz, E Neil G Marsh, Alexander McKenzie, Vicent Moliner, Adrian J Mulholland, Sílvia Osuna, Joelle N Pelletier, Agata Raczyńska, Aditya Gopalakrishna Rao, Guto G Rhys, Gerard Roelfes, Lubomír Rulíšek, Peter Stockinger, Katarzyna Szleper, Sean Adeoti Thompson, Nicholas Turner, Marc W Van der Kamp, Guangcai Xu, Cathleen Zeymer
Artificial, biomimetic and hybrid enzymes: general discussion. Faraday discussions (2024)
Ana Sofia F Oliveira, J Rubio, C E M Noble, John Leslie Ross Anderson, J Anders, Adrian J Mulholland
Fluctuation Relations to Calculate Protein Redox Potentials from Molecular Dynamics Simulations. Journal of chemical theory and computation 20 (1) (2023)
Matteo Castelli, Filippo Marchetti, Sílvia Osuna, Ana Sofia F Oliveira, Adrian J Mulholland, Stefano Artin Serapian, Giorgio Colombo
Decrypting Allostery in Membrane-Bound K-Ras4B Using Complementary In Silico Approaches Based on Unbiased Molecular Dynamics Simulations. Journal of the American Chemical Society 146 (1) (2023)
George H Hutchins, Claire E M Noble, H Adrian Bunzel, Christopher Williams, Paulina Dubiel, Sathish K N Yadav, Paul M Molinaro, Rob Barringer, Hector Blackburn, Benjamin J Hardy, Alice E Parnell, Charles Landau, Paul R Race, Thomas A A Oliver, Ronald L Koder, Matthew P Crump, Christiane Schaffitzel, Ana Sofia F Oliveira, Adrian J Mulholland, John Leslie Ross Anderson
An expandable, modular de novo protein platform for precision redox engineering. Proceedings of the National Academy of Sciences of the United States of America 120 (31) (2023)
H T Henry Chan, Ana Sofia F Oliveira, Christopher J Schofield, Adrian J Mulholland, Fernanda Duarte
Dynamical Nonequilibrium Molecular Dynamics Simulations Identify Allosteric Sites and Positions Associated with Drug Resistance in the SARS-CoV-2 Main Protease. JACS Au 3 (6) (2023)
Ana Sofia F Oliveira, J Rubio, C E M Noble, John Leslie Ross Anderson, J Anders, Adrian J Mulholland
Fluctuation Relations to Calculate Protein Redox Potentials from Molecular Dynamics Simulations. Journal of chemical theory and computation 20 (1) (2023)
Matteo Castelli, Filippo Marchetti, Sílvia Osuna, Ana Sofia F Oliveira, Adrian J Mulholland, Stefano Artin Serapian, Giorgio Colombo
Decrypting Allostery in Membrane-Bound K-Ras4B Using Complementary In Silico Approaches Based on Unbiased Molecular Dynamics Simulations. Journal of the American Chemical Society 146 (1) (2023)
Chonnikan Hanpaibool, Natharin Ngamwongsatit, Puey Ounjai, Sirilata Yotphan, Peter Wolschann, Adrian J Mulholland, James Spencer, Thanyada Rungrotmongkol
Pyrazolones Potentiate Colistin Activity against MCR-1-Producing Resistant Bacteria: Computational and Microbiological Study. ACS omega 8 (9) (2023)
Ana Sofia F Oliveira, J Rubio, C E M Noble, John Leslie Ross Anderson, J Anders, Adrian J Mulholland
Fluctuation Relations to Calculate Protein Redox Potentials from Molecular Dynamics Simulations. Journal of chemical theory and computation (2023)
Chonnikan Hanpaibool, Natharin Ngamwongsatit, Puey Ounjai, Sirilata Yotphan, Peter Wolschann, Adrian J Mulholland, James Spencer, Thanyada Rungrotmongkol
Pyrazolones Potentiate Colistin Activity against MCR-1-Producing Resistant Bacteria: Computational and Microbiological Study. ACS omega 8 (9) (2023)
Matteo Castelli, Filippo Marchetti, Sílvia Osuna, Ana Sofia F Oliveira, Adrian J Mulholland, Stefano Artin Serapian, Giorgio Colombo
Decrypting Allostery in Membrane-Bound K-Ras4B Using Complementary In Silico Approaches Based on Unbiased Molecular Dynamics Simulations. Journal of the American Chemical Society 146 (1) (2023)
Ana Sofia F Oliveira, J Rubio, C E M Noble, John Leslie Ross Anderson, J Anders, Adrian J Mulholland
Fluctuation Relations to Calculate Protein Redox Potentials from Molecular Dynamics Simulations. Journal of chemical theory and computation 20 (1) (2023)
Matteo Castelli, Filippo Marchetti, Sílvia Osuna, Ana Sofia F Oliveira, Adrian J Mulholland, Stefano Artin Serapian, Giorgio Colombo
Decrypting Allostery in Membrane-Bound K-Ras4B Using Complementary In Silico Approaches Based on Unbiased Molecular Dynamics Simulations. Journal of the American Chemical Society (2023)
Matteo Castelli, Filippo Marchetti, Sílvia Osuna, Ana Sofia F Oliveira, Adrian J Mulholland, Stefano Artin Serapian, Giorgio Colombo
Decrypting Allostery in Membrane-Bound K-Ras4B Using Complementary In Silico Approaches Based on Unbiased Molecular Dynamics Simulations. Journal of the American Chemical Society 146 (1) (2023)
Chonnikan Hanpaibool, Natharin Ngamwongsatit, Puey Ounjai, Sirilata Yotphan, Peter Wolschann, Adrian J Mulholland, James Spencer, Thanyada Rungrotmongkol
Pyrazolones Potentiate Colistin Activity against MCR-1-Producing Resistant Bacteria: Computational and Microbiological Study. ACS omega 8 (9) (2023)
Catherine L Tooke, Philip Hinchliffe, Michael Beer, Kirill Zinovjev, Charlotte K Colenso, Christopher J Schofield, Adrian J Mulholland, James Spencer
Tautomer-Specific Deacylation and Ω-Loop Flexibility Explain the Carbapenem-Hydrolyzing Broad-Spectrum Activity of the KPC-2 β-Lactamase. Journal of the American Chemical Society (2023)
H T Henry Chan, Ana Sofia F Oliveira, Christopher J Schofield, Adrian J Mulholland, Fernanda Duarte
Dynamical Nonequilibrium Molecular Dynamics Simulations Identify Allosteric Sites and Positions Associated with Drug Resistance in the SARS-CoV-2 Main Protease. JACS Au 3 (6) (2023)
Chonnikan Hanpaibool, Puey Ounjai, Sirilata Yotphan, Adrian J Mulholland, James Spencer, Natharin Ngamwongsatit, Thanyada Rungrotmongkol
Enhancement by pyrazolones of colistin efficacy against mcr-1-expressing E. coli: an in silico and in vitro investigation. Journal of computer-aided molecular design (2023)
H T Henry Chan, Ana Sofia F Oliveira, Christopher J Schofield, Adrian J Mulholland, Fernanda Duarte
Dynamical Nonequilibrium Molecular Dynamics Simulations Identify Allosteric Sites and Positions Associated with Drug Resistance in the SARS-CoV-2 Main Protease. JACS Au 3 (6) (2023)
Bundit Kamsri, Bongkochawan Pakamwong, Paptawan Thongdee, Nareudon Phusi, Pharit Kamsri, Auradee Punkvang, Sombat Ketrat, Patchreenart Saparpakorn, Supa Hannongbua, Jidapa Sangswan, Khomson Suttisintong, Sanya Sureram, Prasat Kittakoop, Poonpilas Hongmanee, Pitak Santanirand, Jiraporn Leanpolchareanchai, Kirsty E Goudar, James Spencer, Adrian J Mulholland, Pornpan Pungpo
Bioisosteric Design Identifies Inhibitors of Mycobacterium tuberculosis DNA Gyrase ATPase Activity. Journal of chemical information and modeling (2023)
Matteo Castelli, Filippo Marchetti, Sílvia Osuna, Ana Sofia F Oliveira, Adrian J Mulholland, Stefano Artin Serapian, Giorgio Colombo
Decrypting Allostery in Membrane-Bound K-Ras4B Using Complementary In Silico Approaches Based on Unbiased Molecular Dynamics Simulations. Journal of the American Chemical Society 146 (1) (2023)
H T Henry Chan, Ana Sofia F Oliveira, Christopher J Schofield, Adrian J Mulholland, Fernanda Duarte
Dynamical Nonequilibrium Molecular Dynamics Simulations Identify Allosteric Sites and Positions Associated with Drug Resistance in the SARS-CoV-2 Main Protease. JACS Au 3 (6) (2023)
Ana Sofia F Oliveira, J Rubio, C E M Noble, John Leslie Ross Anderson, J Anders, Adrian J Mulholland
Fluctuation Relations to Calculate Protein Redox Potentials from Molecular Dynamics Simulations. Journal of chemical theory and computation 20 (1) (2023)
Abigail Dommer, Lorenzo Casalino, Fiona Kearns, Mia A Rosenfeld, Nicholas Wauer, Surl-Hee Ahn, John D Russo, Ana Sofia F Oliveira, Clare Morris, Anthony Bogetti, Anda Trifan, Alexander Brace, Terra Sztain, Austin Clyde, Heng Ma, Chakra Chennubhotla, Hyungro Lee, Matteo Turilli, Syma Khalid, Teresa Tamayo-Mendoza, Matthew Welborn, Anders Christensen, Daniel Ga Smith, Zhuoran Qiao, Sai K Sirumalla, Michael O'Connor, Frederick Manby, Anima Anandkumar, David Hardy, James C Phillips, Abraham Stern, Josh Romero, David Clark, Mitchell Dorrell, Tom Maiden, Lei Huang, John McCalpin, Christopher Woods, Alan Gray, Matt Williams, Bryan Barker, Harinda Rajapaksha, Richard Pitts, Tom Gibbs, John Stone, Daniel M Zuckerman, Adrian J Mulholland, Thomas Miller, Shantenu Jha, Arvind Ramanathan, Lillian T Chong, Rommie Elizabeth Amaro
#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol. The international journal of high performance computing applications 37 (1) (2022)
Viivi H A Hirvonen, Tal Moshe Weizmann, Adrian J Mulholland, James Spencer, Marc W Van der Kamp
Multiscale Simulations Identify Origins of Differential Carbapenem Hydrolysis by the OXA-48 β-Lactamase. ACS catalysis 12 (8) (2022)
Abigail Dommer, Lorenzo Casalino, Fiona Kearns, Mia A Rosenfeld, Nicholas Wauer, Surl-Hee Ahn, John D Russo, Ana Sofia F Oliveira, Clare Morris, Anthony Bogetti, Anda Trifan, Alexander Brace, Terra Sztain, Austin Clyde, Heng Ma, Chakra Chennubhotla, Hyungro Lee, Matteo Turilli, Syma Khalid, Teresa Tamayo-Mendoza, Matthew Welborn, Anders Christensen, Daniel Ga Smith, Zhuoran Qiao, Sai K Sirumalla, Michael O'Connor, Frederick Manby, Anima Anandkumar, David Hardy, James C Phillips, Abraham Stern, Josh Romero, David Clark, Mitchell Dorrell, Tom Maiden, Lei Huang, John McCalpin, Christopher Woods, Alan Gray, Matt Williams, Bryan Barker, Harinda Rajapaksha, Richard Pitts, Tom Gibbs, John Stone, Daniel M Zuckerman, Adrian J Mulholland, Thomas Miller, Shantenu Jha, Arvind Ramanathan, Lillian T Chong, Rommie Elizabeth Amaro
#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol. The international journal of high performance computing applications 37 (1) (2022)
Eric J M Lang, Emily G Baker, Derek N Woolfson, Adrian J Mulholland
Generalized Born Implicit Solvent Models Do Not Reproduce Secondary Structures of De Novo Designed Glu/Lys Peptides. Journal of chemical theory and computation 18 (7) (2022)
Ewa I Chudyk, Michael Beer, Michael A L Limb, Charlotte A Jones, James Spencer, Marc W Van der Kamp, Adrian J Mulholland
QM/MM Simulations Reveal the Determinants of Carbapenemase Activity in Class A β-Lactamases. ACS infectious diseases 8 (8) (2022)
Chayanin Hanwarinroj, Nareudon Phusi, Bundit Kamsri, Pharit Kamsri, Auradee Punkvang, Sombat Ketrat, Patchreenart Saparpakorn, Supa Hannongbua, Khomson Suttisintong, Prasat Kittakoop, James Spencer, Adrian J Mulholland, Pornpan Pungpo
Discovery of novel and potent InhA inhibitors by an in silico screening and pharmacokinetic prediction. Future medicinal chemistry 14 (10) (2022)
Reynier Suardíaz, Emily Lythell, Philip Hinchliffe, Marc W Van der Kamp, James Spencer, Natalie Fey, Adrian J Mulholland
Catalytic mechanism of the colistin resistance protein MCR-1. Organic & biomolecular chemistry 19 (17) (2022)
Abigail Dommer, Lorenzo Casalino, Fiona Kearns, Mia A Rosenfeld, Nicholas Wauer, Surl-Hee Ahn, John D Russo, Ana Sofia F Oliveira, Clare Morris, Anthony Bogetti, Anda Trifan, Alexander Brace, Terra Sztain, Austin Clyde, Heng Ma, Chakra Chennubhotla, Hyungro Lee, Matteo Turilli, Syma Khalid, Teresa Tamayo-Mendoza, Matthew Welborn, Anders Christensen, Daniel Ga Smith, Zhuoran Qiao, Sai K Sirumalla, Michael O'Connor, Frederick Manby, Anima Anandkumar, David Hardy, James C Phillips, Abraham Stern, Josh Romero, David Clark, Mitchell Dorrell, Tom Maiden, Lei Huang, John McCalpin, Christopher Woods, Alan Gray, Matt Williams, Bryan Barker, Harinda Rajapaksha, Richard Pitts, Tom Gibbs, John Stone, Daniel M Zuckerman, Adrian J Mulholland, Thomas Miller, Shantenu Jha, Arvind Ramanathan, Lillian T Chong, Rommie Elizabeth Amaro
#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol. The international journal of high performance computing applications 37 (1) (2022)
Juan Facundo Chrestia, Ana Sofia F Oliveira, Adrian J Mulholland, Timothy Gallagher, Isabel Bermudez, Cecilia Bouzat
A Functional Interaction Between Y674-R685 Region of the SARS-CoV-2 Spike Protein and the Human α7 Nicotinic Receptor. Molecular neurobiology 59 (10) (2022)
Susanta Haldar, Yashu Zhang, Ying Xia, Barira Islam, Sisi Liu, Francesco Luigi Gervasio, Adrian J Mulholland, Zoë A E Waller, Dengguo Wei, Shozeb M Haider
Mechanistic Insights into the Ligand-Induced Unfolding of an RNA G-Quadruplex. Journal of the American Chemical Society 144 (2) (2022)
Paptawan Thongdee, Chayanin Hanwarinroj, Bongkochawan Pakamwong, Pharit Kamsri, Auradee Punkvang, Jiraporn Leanpolchareanchai, Sombat Ketrat, Patchreenart Saparpakorn, Supa Hannongbua, Kanchiyaphat Ariyachaokun, Khomson Suttisintong, Sanya Sureram, Prasat Kittakoop, Poonpilas Hongmanee, Pitak Santanirand, Galina V Mukamolova, Rosemary A Blood, Yuiko Takebayashi, James Spencer, Adrian J Mulholland, Pornpan Pungpo
Virtual Screening Identifies Novel and Potent Inhibitors of Mycobacterium tuberculosis PknB with Antibacterial Activity. Journal of chemical information and modeling (2022)
Abigail Dommer, Lorenzo Casalino, Fiona Kearns, Mia A Rosenfeld, Nicholas Wauer, Surl-Hee Ahn, John D Russo, Ana Sofia F Oliveira, Clare Morris, Anthony Bogetti, Anda Trifan, Alexander Brace, Terra Sztain, Austin Clyde, Heng Ma, Chakra Chennubhotla, Hyungro Lee, Matteo Turilli, Syma Khalid, Teresa Tamayo-Mendoza, Matthew Welborn, Anders Christensen, Daniel Ga Smith, Zhuoran Qiao, Sai K Sirumalla, Michael O'Connor, Frederick Manby, Anima Anandkumar, David Hardy, James C Phillips, Abraham Stern, Josh Romero, David Clark, Mitchell Dorrell, Tom Maiden, Lei Huang, John McCalpin, Christopher Woods, Alan Gray, Matt Williams, Bryan Barker, Harinda Rajapaksha, Richard Pitts, Tom Gibbs, John Stone, Daniel M Zuckerman, Adrian J Mulholland, Thomas Miller, Shantenu Jha, Arvind Ramanathan, Lillian T Chong, Rommie Elizabeth Amaro
#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol. The international journal of high performance computing applications 37 (1) (2022)
Kapil Gupta, Christine Toelzer, Maia Kavanagh Williamson, Deborah K Shoemark, Ana Sofia F Oliveira, David A Matthews, Abdulaziz Almuqrin, Oskar Staufer, Sathish K N Yadav, Ufuk Borucu, Frederic Garzoni, Daniel Fitzgerald, Joachim Pius Spatz, Adrian J Mulholland, Andrew D Davidson, Christiane Schaffitzel, Imre Berger
Structural insights in cell-type specific evolution of intra-host diversity by SARS-CoV-2. Nature communications 13 (1) (2022)
Bongkochawan Pakamwong, Paptawan Thongdee, Bundit Kamsri, Nareudon Phusi, Pharit Kamsri, Auradee Punkvang, Sombat Ketrat, Patchreenart Saparpakorn, Supa Hannongbua, Kanchiyaphat Ariyachaokun, Khomson Suttisintong, Sanya Sureram, Prasat Kittakoop, Poonpilas Hongmanee, Pitak Santanirand, James Spencer, Adrian J Mulholland, Pornpan Pungpo
Identification of Potent DNA Gyrase Inhibitors Active against Mycobacterium tuberculosis . Journal of chemical information and modeling 62 (7) (2022)
Narin Lawan, Ruchanok Tinikul, Panida Surawatanawong, Adrian J Mulholland, Pimchai Chaiyen
QM/MM Molecular Modeling Reveals Mechanism Insights into Flavin Peroxide Formation in Bacterial Luciferase. Journal of chemical information and modeling 62 (2) (2022)
Deborah K Shoemark, Charlotte K Colenso, Christine Toelzer, Kapil Gupta, Richard B Sessions, Andrew D Davidson, Imre Berger, Christiane Schaffitzel, James Spencer, Adrian J Mulholland
Frontispiz: Molecular Simulations suggest Vitamins, Retinoids and Steroids as Ligands of the Free Fatty Acid Pocket of the SARS-CoV-2 Spike Protein. Angewandte Chemie (Weinheim an der Bergstrasse, Germany) 133 (13) (2021)
Adrian J Mulholland, Rommie Elizabeth Amaro
COVID19 - Computational Chemists Meet the Moment. Journal of chemical information and modeling 60 (12) (2021)
H Adrian Bunzel, J L Ross Anderson, Donald Hilvert, Vickery L Arcus, Marc W Van der Kamp, Adrian J Mulholland
Evolution of dynamical networks enhances catalysis in a designer enzyme. Nature chemistry 13 (10) (2021)
Alistair J Scott, Ai Niitsu, Huong T Kratochvil, Eric J M Lang, Jason T Sengel, William M Dawson, Kozhinjampara R Mahendran, Marco Mravic, Andrew R Thomson, R Leo Brady, Lijun Liu, Adrian J Mulholland, Hagan Bayley, William F DeGrado, Mark Ian Wallace, Derek N Woolfson
Constructing ion channels from water-soluble α-helical barrels. Nature chemistry 13 (7) (2021)
Ioannis Galdadas, Shen Qu, Ana Sofia F Oliveira, Edgar Olehnovics, Andrew R Mack, Maria F Mojica, Pratul K Agarwal, Catherine L Tooke, Francesco Luigi Gervasio, James Spencer, Robert A Bonomo, Adrian J Mulholland, Shozeb M Haider
Allosteric communication in class A β-lactamases occurs via cooperative coupling of loop dynamics. eLife 10 (2021)
Angus T Voice, Gary John Tresadern, Rebecca M Twidale, Herman van Vlijmen, Adrian J Mulholland
Mechanism of covalent binding of ibrutinib to Bruton's tyrosine kinase revealed by QM/MM calculations. Chemical science 12 (15) (2021)
Silvia Gervasoni, James Spencer, Philip Hinchliffe, Alessandro Pedretti, Franco Vairoletti, Graciela Mahler, Adrian J Mulholland
A multiscale approach to predict the binding mode of metallo beta-lactamase inhibitors. Proteins (2021)
Sarah A Hindson, H Adrian Bunzel, Bettina Frank, Dimitri A Svistunenko, Christopher Williams, Marc W Van der Kamp, Adrian J Mulholland, Christopher R Pudney, John Leslie Ross Anderson
Rigidifying a De Novo Enzyme Increases Activity and Induces a Negative Activation Heat Capacity. ACS catalysis 11 (18) (2021)
Robin J Shannon, Helen M Deeks, Eleanor Burfoot, Edward Clark, Alex J Jones, Adrian J Mulholland, David R Glowacki
Exploring human-guided strategies for reaction network exploration: Interactive molecular dynamics in virtual reality as a tool for citizen scientists. The Journal of chemical physics 155 (15) (2021)
William M Dawson, Eric J M Lang, Guto G Rhys, Kathryn L Shelley, Christopher Williams, R Leo Brady, Matthew P Crump, Adrian J Mulholland, Derek N Woolfson
Structural resolution of switchable states of a de novo peptide assembly. Nature communications 12 (1) (2021)
Teresa Mínguez-Viñas, Beatriz Elizabeth Nielsen, Deborah K Shoemark, Cecilia Gotti, Richard B Sessions, Adrian J Mulholland, Cecilia Bouzat, Susan Wonnacott, Timothy Gallagher, Isabel Bermudez, Ana Sofia F Oliveira
A conserved arginine with non-conserved function is a key determinant of agonist selectivity in α7 nicotinic ACh receptors. British journal of pharmacology 178 (7) (2021)
Sergio de la Hoz-Rodríguez, Kemel Arafet, Alessio Lodola, Adrian J Mulholland, Katarzyna Świderek, Vicent Moliner
Impact of Warhead Modulations on the Covalent Inhibition of SARS-CoV-2 M pro Explored by QM/MM Simulations. ACS catalysis 12 (1) (2021)
Emily Lythell, Reynier Suardíaz, Philip Hinchliffe, Chonnikan Hanpaibool, Surawit Visitsatthawong, A Sofia F Oliveira, Eric J M Lang, Panida Surawatanawong, Vannajan Sanghiran Lee, Thanyada Rungrotmongkol, Natalie Fey, James Spencer, Adrian J Mulholland
Resistance to the "last resort" antibiotic colistin: a single-zinc mechanism for phosphointermediate formation in MCR enzymes. Chemical communications (Cambridge, England) 56 (50) (2021)
Deborah K Shoemark, Charlotte K Colenso, Christine Toelzer, Kapil Gupta, Richard B Sessions, Andrew D Davidson, Imre Berger, Christiane Schaffitzel, James Spencer, Adrian J Mulholland
Molecular Simulations suggest Vitamins, Retinoids and Steroids as Ligands of the Free Fatty Acid Pocket of the SARS-CoV-2 Spike Protein*. Angewandte Chemie (International ed. in English) 60 (13) (2021)
H T Henry Chan, Marc A Moesser, Rebecca K Walters, Tika R Malla, Rebecca M Twidale, Tobias John, Helen M Deeks, Tristan Johnston-Wood, Victor Mikhailov, Richard B Sessions, William Dawson, Eidarus Salah, Petra Lukacik, Claire Strain-Damerell, C David Owen, Takahito Nakajima, Katarzyna Świderek, Alessio Lodola, Vicent Moliner, David R Glowacki, James Spencer, Martin Austin Walsh, Christopher J Schofield, Luigi Genovese, Deborah K Shoemark, Adrian J Mulholland, Fernanda Duarte, Garrett M Morris
Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand binding. Chemical science 12 (41) (2021)
Zongfan Yang, Rebecca M Twidale, Silvia Gervasoni, Reynier Suardíaz, Charlotte K Colenso, Eric J M Lang, James Spencer, Adrian J Mulholland
Multiscale Workflow for Modeling Ligand Complexes of Zinc Metalloproteins. Journal of chemical information and modeling 61 (11) (2021)
Rebecca M Twidale, Philip Hinchliffe, James Spencer, Adrian J Mulholland
Crystallography and QM/MM Simulations Identify Preferential Binding of Hydrolyzed Carbapenem and Penem Antibiotics to the L1 Metallo-β-Lactamase in the Imine Form. Journal of chemical information and modeling (2021)
Helen M Deeks, Rebecca K Walters, Jonathan Barnoud, David R Glowacki, Adrian J Mulholland
Interactive Molecular Dynamics in Virtual Reality Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main Protease. Journal of chemical information and modeling 60 (12) (2020)
Rommie Elizabeth Amaro, Adrian J Mulholland
A Community Letter Regarding Sharing Biomolecular Simulation Data for COVID-19. Journal of chemical information and modeling 60 (6) (2020)
Michael P O'Hagan, Susanta Haldar, Juan Carlos Morales, Adrian J Mulholland, Maria Carmen Galan
Enhanced sampling molecular dynamics simulations correctly predict the diverse activities of a series of stiff-stilbene G-quadruplex DNA ligands. Chemical science 12 (4) (2020)
Aisaraphon Phintha, Kridsadakorn Prakinee, Aritsara Jaruwat, Narin Lawan, Surawit Visitsatthawong, Chadaporn Kantiwiriyawanitch, Warangkhana Songsungthong, Duangthip Trisrivirat, Pirom Chenprakhon, Adrian J Mulholland, Karl-Heinz van Pee, Penchit Chitnumsub, Pimchai Chaiyen
Dissecting the low catalytic capability of flavin-dependent halogenases. The Journal of biological chemistry (2020)
Kemel Arafet, Natalia Serrano-Aparicio, Alessio Lodola, Adrian J Mulholland, Florenci V González, Katarzyna Świderek, Vicent Moliner
Mechanism of inhibition of SARS-CoV-2 Mpro by N3 peptidyl Michael acceptor explained by QM/MM simulations and design of new derivatives with tunable chemical reactivity. Chemical science 12 (4) (2020)
Christine Toelzer, Kapil Gupta, Sathish K N Yadav, Ufuk Borucu, Andrew D Davidson, Maia Kavanagh Williamson, Deborah K Shoemark, Frederic Garzoni, Oskar Staufer, Rachel Milligan, Julien Capin, Adrian J Mulholland, Joachim Spatz, Daniel Fitzgerald, Imre Berger, Christiane Schaffitzel
Free fatty acid binding pocket in the locked structure of SARS-CoV-2 spike protein. Science (New York, N.Y.) 370 (6517) (2020)
H Adrian Bunzel, Hajo Kries, Luca Marchetti, Cathleen Zeymer, Peer R E Mittl, Adrian J Mulholland, Donald Hilvert
Emergence of a Negative Activation Heat Capacity during Evolution of a Designed Enzyme. Journal of the American Chemical Society 141 (30) (2019)
Angus Voice, Gary John Tresadern, Herman W T van Vlijmen, Adrian J Mulholland
Limitations of Ligand-Only Approaches for Predicting the Reactivity of Covalent Inhibitors. Journal of chemical information and modeling 59 (10) (2019)
Ana Sofia F Oliveira, Christopher J Edsall, Christopher J Woods, Phil Bates, Gerardo Viedma Nunez, Susan Wonnacott, Isabel Bermudez, Giovanni Ciccotti, Timothy Gallagher, Richard B Sessions, Adrian J Mulholland
A General Mechanism for Signal Propagation in the Nicotinic Acetylcholine Receptor Family. Journal of the American Chemical Society 141 (51) (2019)
Bodee Nutho, Adrian J Mulholland, Thanyada Rungrotmongkol
Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations Support a Concerted Reaction Mechanism for the Zika Virus NS2B/NS3 Serine Protease with Its Substrate. The journal of physical chemistry. B 123 (13) (2019)
Catherine L Tooke, Philip Hinchliffe, Pauline A Lang, Adrian J Mulholland, Jürgen Brem, Christopher J Schofield, James Spencer
Molecular Basis of Class A β-Lactamase Inhibition by Relebactam. Antimicrobial agents and chemotherapy 63 (10) (2019)
Pharit Kamsri, Chayanin Hanwarinroj, Naruedon Phusi, Thimpika Pornprom, Kampanart Chayajarus, Auradee Punkvang, Nitima Suttipanta, Potjanee Srimanote, Khomson Suttisintong, Chomphunuch Songsiriritthigul, Patchreenart Saparpakorn, Supa Hannongbua, Siriluk Rattanabunyong, Supaporn Seetaha, Kiattawee Choowongkomon, Sanya Sureram, Prasat Kittakoop, Poonpilas Hongmanee, Pitak Santanirand, Zhaoqiang Chen, Jianming Zhu, Rosemary A Blood, Yuiko Takebayashi, Philip Hinchliffe, Adrian J Mulholland, James Spencer, Pornpan Pungpo
Discovery of New and Potent InhA Inhibitors as Antituberculosis Agents: Structure-Based Virtual Screening Validated by Biological Assays and X-ray Crystallography. Journal of chemical information and modeling 60 (1) (2019)
Kara E Ranaghan, Darya Shchepanovska, Simon J Bennie, Narin Lawan, Stephen J Macrae, Jolanta Zurek, Frederick R Manby, Adrian J Mulholland
Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution. Journal of chemical information and modeling 59 (5) (2019)
Auradee Punkvang, Pharit Kamsri, Adrian J Mulholland, James Spencer, Supa Hannongbua, Pornpan Pungpo
Simulations of Shikimate Dehydrogenase from Mycobacterium tuberculosis in Complex with 3-Dehydroshikimate and NADPH Suggest Strategies for MtbSDH Inhibition. Journal of chemical information and modeling 59 (4) (2019)
Bodee Nutho, Adrian J Mulholland, Thanyada Rungrotmongkol
The reaction mechanism of Zika virus NS2B/NS3 serine protease inhibition by dipeptidyl aldehyde: a QM/MM study. Physical chemistry chemical physics : PCCP 21 (27) (2019)
Viivi H A Hirvonen, Katharine Hammond, Ewa I Chudyk, Michael A L Limb, James Spencer, Adrian J Mulholland, Marc W Van der Kamp
An Efficient Computational Assay for β-Lactam Antibiotic Breakdown by Class A β-Lactamases. Journal of chemical information and modeling 59 (8) (2019)
Michael B O'Connor, Simon J Bennie, Helen M Deeks, Alexander Jamieson-Binnie, Alex J Jones, Robin J Shannon, Rebecca Walters, Thomas J Mitchell, Adrian J Mulholland, David R Glowacki
Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework. The Journal of chemical physics 150 (22) (2019)
Will Gerrard, Lars A Bratholm, Martin J Packer, Adrian J Mulholland, David R Glowacki, Craig P Butts
IMPRESSION - prediction of NMR parameters for 3-dimensional chemical structures using machine learning with near quantum chemical accuracy. Chemical science 11 (2) (2019)
Qinghua Liao, Yashraj Kulkarni, Ushnish Sengupta, Dušan Petrović, Adrian J Mulholland, Marc W Van der Kamp, Birgit Strodel, Shina Caroline Lynn Kamerlin
Loop Motion in Triosephosphate Isomerase Is Not a Simple Open and Shut Case. Journal of the American Chemical Society 140 (46) (2018)
Susanta Haldar, Federico Comitani, Giorgio Saladino, Christopher Woods, Marc W Van der Kamp, Adrian J Mulholland, Francesco Luigi Gervasio
A Multiscale Simulation Approach to Modeling Drug-Protein Binding Kinetics. Journal of chemical theory and computation 14 (11) (2018)
Michael A L Limb, Reynier Suardíaz, Ian M Grant, Adrian J Mulholland
Quantum Mechanics/Molecular Mechanics Simulations Show Saccharide Distortion is Required for Reaction in Hen Egg-White Lysozyme. Chemistry (Weinheim an der Bergstrasse, Germany) 25 (3) (2018)

Adrian J Mulholland.css-eqlu8i{font-size:small;padding-left:4px;} (A J Mulholland, Adrian Mulholland)

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Adrian J Mulholland (A J Mulholland, Adrian Mulholland)