Micholas D Smith (J C Smith, Jeremy C Smith)

ORCID

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 36

Top Venues

Biomacromolecules

The journal of physical chemistry. B

Journal of chemical information and modeling

Journal of chemical theory and computation

University of Heidelberg

University of Leeds (BSC)

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

Affiliation History

University of Heidelberg

Germany

Chair :: Computational Molecular Biophysics

Commissariat à l'Energie Atomique

France

Group Leader, Molecular Simulation :: Service de Biophysique

Harvard University

United States

Research Associate and Lecturer on Biophysics :: Chemistry Department

Education History

University of Leeds

United Kingdom

BSC :: Biophysics

Publications

Shih-Hsien Liu, Shalini J Rukmani, Mood Mohan, Yan Yu, Derya Vural, Donna A Johnson, Katie Copenhaver, Samarthya Bhagia, Meghan E Lamm, Kai Li, Jihua Chen, Monojoy Goswami, Micholas Dean Smith, Loukas Petridis, Soydan Ozcan, Micholas D Smith
Molecular-level design of alternative media for energy-saving pilot-scale fibrillation of nanocellulose. Proceedings of the National Academy of Sciences of the United States of America 121 (37) (2024)
Mood Mohan, Omar N Demerdash, Blake A Simmons, Seema Singh, Michelle K Kidder, Micholas D Smith
Physics-Based Machine Learning Models Predict Carbon Dioxide Solubility in Chemically Reactive Deep Eutectic Solvents. ACS omega 9 (17) (2024)
Mood Mohan, Karuna Devi Jetti, Micholas Dean Smith, Omar N Demerdash, Michelle K Kidder, Micholas D Smith
Accurate Machine Learning for Predicting the Viscosities of Deep Eutectic Solvents. Journal of chemical theory and computation 20 (9) (2024)
Mood Mohan, Karuna Devi Jetti, Micholas Dean Smith, Omar N Demerdash, Michelle K Kidder, Micholas D Smith
Accurate Machine Learning for Predicting the Viscosities of Deep Eutectic Solvents. Journal of chemical theory and computation (2024)
Mood Mohan, Omar N Demerdash, Blake A Simmons, Seema Singh, Michelle K Kidder, Micholas D Smith
Physics-Based Machine Learning Models Predict Carbon Dioxide Solubility in Chemically Reactive Deep Eutectic Solvents. ACS omega 9 (17) (2024)
Viswanathan Gurumoorthy, Utsab R Shrestha, Qiu Zhang, Sai Venkatesh Pingali, Eric T Boder, Volker S Urban, Micholas D Smith, Loukas Petridis, Hugh Michael O'Neill
Disordered Domain Shifts the Conformational Ensemble of the Folded Regulatory Domain of the Multidomain Oncoprotein c-Src. Biomacromolecules (2023)
Vaidyanathan Sethuraman, Josh Vincent Vermaas, Luna Liang, Arthur J Ragauskas, Micholas D Smith, Loukas Petridis
Atomistic Simulations of Polydisperse Lignin Melts Using Simple Polydisperse Residue Input Generator. Biomacromolecules 25 (2) (2023)
Vaidyanathan Sethuraman, Josh Vincent Vermaas, Luna Liang, Arthur J Ragauskas, Micholas D Smith, Loukas Petridis
Atomistic Simulations of Polydisperse Lignin Melts Using Simple Polydisperse Residue Input Generator. Biomacromolecules 25 (2) (2023)
Viswanathan Gurumoorthy, Utsab R Shrestha, Qiu Zhang, Sai Venkatesh Pingali, Eric T Boder, Volker S Urban, Micholas D Smith, Loukas Petridis, Hugh Michael O'Neill
Disordered Domain Shifts the Conformational Ensemble of the Folded Regulatory Domain of the Multidomain Oncoprotein c-Src. Biomacromolecules 24 (2) (2023)
Rupesh Agarwal, Rajitha Rajeshwar T, Micholas D Smith
Comparative Assessment of Pose Prediction Accuracy in RNA-Ligand Docking. Journal of chemical information and modeling (2023)
Vaidyanathan Sethuraman, Josh Vincent Vermaas, Luna Liang, Arthur J Ragauskas, Micholas D Smith, Loukas Petridis
Atomistic Simulations of Polydisperse Lignin Melts Using Simple Polydisperse Residue Input Generator. Biomacromolecules 25 (2) (2023)
Mood Mohan, Micholas Dean Smith, Omar N A Demerdash, Michelle K Kidder, Micholas D Smith
Predictive understanding of the surface tension and velocity of sound in ionic liquids using machine learning. The Journal of chemical physics 158 (21) (2023)
Vaidyanathan Sethuraman, Josh Vincent Vermaas, Luna Liang, Arthur J Ragauskas, Micholas D Smith, Loukas Petridis
Atomistic Simulations of Polydisperse Lignin Melts Using Simple Polydisperse Residue Input Generator. Biomacromolecules (2023)
Viswanathan Gurumoorthy, Utsab R Shrestha, Qiu Zhang, Sai Venkatesh Pingali, Eric T Boder, Volker S Urban, Micholas D Smith, Loukas Petridis, Hugh Michael O'Neill
Disordered Domain Shifts the Conformational Ensemble of the Folded Regulatory Domain of the Multidomain Oncoprotein c-Src. Biomacromolecules 24 (2) (2023)
Viswanathan Gurumoorthy, Utsab R Shrestha, Qiu Zhang, Sai Venkatesh Pingali, Eric T Boder, Volker S Urban, Micholas D Smith, Loukas Petridis, Hugh Michael O'Neill
Disordered Domain Shifts the Conformational Ensemble of the Folded Regulatory Domain of the Multidomain Oncoprotein c-Src. Biomacromolecules 24 (2) (2023)
Viswanathan Gurumoorthy, Utsab R Shrestha, Qiu Zhang, Sai Venkatesh Pingali, Eric T Boder, Volker S Urban, Micholas D Smith, Loukas Petridis, Hugh Michael O'Neill
Disordered Domain Shifts the Conformational Ensemble of the Folded Regulatory Domain of the Multidomain Oncoprotein c-Src. Biomacromolecules 24 (2) (2023)
Shih-Hsien Liu, Zhousheng Xiao, Sambit Kumar Mishra, Julie C Mitchell, Micholas D Smith, L Darryl Quarles, Loukas Petridis
Identification of Small-Molecule Inhibitors of Fibroblast Growth Factor 23 Signaling via In Silico Hot Spot Prediction and Molecular Docking to α-Klotho. Journal of chemical information and modeling 62 (15) (2022)
Jens Glaser, Ada Sedova, Stephanie Galanie, Daniel W Kneller, Russell B Davidson, Elvis Maradzike, Sara Del Galdo, Audrey Labbé, Darren J Hsu, Rupesh Agarwal, Dmytro Bykov, Arnold Tharrington, Jerry M Parks, Dayle M A Smith, Isabella Daidone, Leighton Coates, Andrey Kovalevsky, Micholas D Smith
Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor. ACS pharmacology & translational science 5 (4) (2022)
Rajitha Rajeshwar T, Moumita Saharay, Micholas D Smith, Marimuthu Krishnan
Correlated Response of Protein Side-Chain Fluctuations and Conformational Entropy to Ligand Binding. The journal of physical chemistry. B 125 (34) (2021)
Christopher M Topham, Micholas D Smith
Peptide nucleic acid Hoogsteen strand linker design for major groove recognition of DNA thymine bases. Journal of computer-aided molecular design 35 (3) (2021)
Laura Zanetti-Polzi, Micholas Dean Smith, Christophe J Chipot, James C Gumbart, Diane L Lynch, Anna Pavlova, Micholas D Smith, Isabella Daidone
Tuning Proton Transfer Thermodynamics in SARS-CoV-2 Main Protease: Implications for Catalysis and Inhibitor Design. The journal of physical chemistry letters 12 (17) (2021)
Josh Vincent Vermaas, Ada Sedova, Matthew B Baker, Swen Boehm, David M Rogers, Jeff Larkin, Jens Glaser, Micholas D Smith, Oscar Hernandez, Jeremy C Smith
Supercomputing Pipelines Search for Therapeutics Against COVID-19. Computing in science & engineering 23 (1) (2020)
Deepa Devarajan, Liyuan Liang, Baohua Gu, Scott C Brooks, Jerry M Parks, Micholas D Smith
Molecular Dynamics Simulation of the Structures, Dynamics, and Aggregation of Dissolved Organic Matter. Environmental science & technology 54 (21) (2020)
Toyokazu Ishida, Jerry M Parks, Micholas D Smith
Insight into the Catalytic Mechanism of GH11 Xylanase: Computational Analysis of Substrate Distortion Based on a Neutron Structure. Journal of the American Chemical Society 142 (42) (2020)
Rupesh Agarwal, Micholas Dean Smith, Micholas D Smith
Capturing Deuteration Effects in a Molecular Mechanics Force Field: Deuterated THF and the THF-Water Miscibility Gap. Journal of chemical theory and computation 16 (4) (2020)
Atanu Acharya, Rupesh Agarwal, M B Baker, Jerome Y Baudry, Debsindhu Bhowmik, S Boehm, K G Byler, S Y Chen, Leighton Coates, Connor J Cooper, O Demerdash, Isabella Daidone, J D Eblen, S Ellingson, Stefano Forli, J Glaser, James C Gumbart, J Gunnels, O Hernandez, Stephan Irle, D W Kneller, Andrey Y Kovalevsky, J Larkin, T J Lawrence, S LeGrand, Shih-Hsien Liu, J C Mitchell, G Park, Jerry M Parks, A Pavlova, Loukas Petridis, D Poole, L Pouchard, A Ramanathan, David M Rogers, D Santos-Martins, A Scheinberg, Ada Sedova, Y Shen, Micholas D Smith, Micholas Dean Smith, C Soto, A Tsaris, M Thavappiragasam, A F Tillack, Josh Vincent Vermaas, V Q Vuong, J Yin, S Yoo, M Zahran, Laura Zanetti-Polzi
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19. Journal of chemical information and modeling 60 (12) (2020)
Xiaohu Hu, Micholas Dean Smith, Bailey M Humphreys, Adam T Green, Jerry M Parks, Jerome Y Baudry, Micholas D Smith
Ligand-Dependent Sodium Ion Dynamics within the A2A Adenosine Receptor: A Molecular Dynamics Study. The journal of physical chemistry. B 123 (38) (2019)
Abu Asaduzzaman, Demian Riccardi, Akef T Afaneh, Connor J Cooper, Micholas D Smith, Feiyue Wang, Jerry M Parks, Georg Schreckenbach
Environmental Mercury Chemistry - In Silico. Accounts of chemical research 52 (2) (2019)
Peng Lian, Luanjing Guo, Deepa Devarajan, Jerry M Parks, Scott L Painter, Scott C Brooks, Micholas D Smith
The AQUA-MER databases and aqueous speciation server: A web resource for multiscale modeling of mercury speciation. Journal of computational chemistry 41 (2) (2019)
Anthony J Hazel, Narges Abdali, Inga V Leus, Jerry M Parks, Micholas D Smith, Helen I Zgurskaya, James C Gumbart
Conformational Dynamics of AcrA Govern Multidrug Efflux Pump Assembly. ACS infectious diseases 5 (11) (2019)
Xiaolin Cheng, Micholas D Smith
Biological Membrane Organization and Cellular Signaling. Chemical reviews 119 (9) (2019)
Abhishek S Patri, Barmak Mostofian, Yunqiao Pu, Nicholas Ciaffone, Mikhael Soliman, Micholas Dean Smith, Rajeev Kumar, Xiaolin Cheng, Charles E Wyman, Laurene Tetard, Arthur J Ragauskas, Micholas D Smith, Loukas Petridis, Charles M Cai
A Multifunctional Cosolvent Pair Reveals Molecular Principles of Biomass Deconstruction. Journal of the American Chemical Society 141 (32) (2019)
Wilfredo Evangelista Falcon, Sally R Ellingson, Micholas D Smith, Jerome Y Baudry
Ensemble Docking in Drug Discovery: How Many Protein Configurations from Molecular Dynamics Simulations are Needed To Reproduce Known Ligand Binding? The journal of physical chemistry. B 123 (25) (2019)
Janamejaya Chowdhary, Frank E Löffler, Micholas D Smith
Community detection in sequence similarity networks based on attribute clustering. PloS one 12 (7) (2017)
Micholas Dean Smith, Xiaolin Cheng, Loukas Petridis, Barmak Mostofian, Micholas D Smith
Organosolv-Water Cosolvent Phase Separation on Cellulose and its Influence on the Physical Deconstruction of Cellulose: A Molecular Dynamics Analysis. Scientific reports 7 (1) (2017)
Liang Hong, Nitin Jain, Xiaolin Cheng, Ana Bernal, Madhusudan Tyagi, Micholas D Smith
Determination of functional collective motions in a protein at atomic resolution using coherent neutron scattering. Science advances 2 (10) (2016)

Micholas D Smith.css-eqlu8i{font-size:small;padding-left:4px;} (J C Smith, Jeremy C Smith)

Publication Activity (10 Years)

Top Topics

Top Venues

Micholas D Smith (J C Smith, Jeremy C Smith)