Christophe J Chipot (Chris Chipot, Christophe Chipot)

ORCID

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 77

Top Venues

Journal of chemical information and modeling

Journal of chemical theory and computation

The journal of physical chemistry letters

The journal of physical chemistry. B

University of Illinois

Université Henri Poincaré Nancy I Faculté des Sciences et Technologies (PHD)

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

Affiliation History

University of Illinois Sep 01 2015

United States

Adjunct professor :: Department of Physics

CNRS Délégation Centre-Est Oct 01 1996

France

CNRS research director :: Laboratoire International Associé CNRS/UIUC. UMR n°7565

Education History

Université Henri Poincaré Nancy I Faculté des Sciences et Technologies Oct 14 1994

France

PHD :: URA n°510

Publications

Emma Goulard Coderc de Lacam, Benoı T Roux, Christophe J Chipot
Classifying Protein-Protein Binding Affinity with Free-Energy Calculations and Machine Learning Approaches. Journal of chemical information and modeling 64 (3) (2024)
Jonathan Harris, Christophe J Chipot, Benoı T Roux
Statistical Mechanical Theories of Membrane Permeability. The journal of physical chemistry. B (2024)
Jonathan Harris, Christophe J Chipot, Benoı T Roux
How is Membrane Permeation of Small Ionizable Molecules Affected by Protonation Kinetics? The journal of physical chemistry. B 128 (3) (2024)
Zoe Cournia, Christophe J Chipot
Applications of Free-Energy Calculations to Biomolecular Processes. A Collection. The journal of physical chemistry. B 128 (14) (2024)
Emma Goulard Coderc de Lacam, Benoı T Roux, Christophe J Chipot
Classifying Protein-Protein Binding Affinity with Free-Energy Calculations and Machine Learning Approaches. Journal of chemical information and modeling 64 (3) (2024)
Nishadh Rathod, Mary Joanne Lemieux, Christophe J Chipot, Benoı T Roux, Howard S Young
Probing the formation of a hetero-dimeric membrane transport complex with dual in vitro and in silico mutagenesis. Chemical science (2024)
Zoe Cournia, Christophe J Chipot
Applications of Free-Energy Calculations to Biomolecular Processes. A Collection. Journal of chemical information and modeling 64 (7) (2024)
Emma Goulard Coderc de Lacam, Benoı T Roux, Christophe J Chipot
Classifying Protein-Protein Binding Affinity with Free-Energy Calculations and Machine Learning Approaches. Journal of chemical information and modeling (2024)
Emma Goulard Coderc de Lacam, Benoı T Roux, Christophe J Chipot
Classifying Protein-Protein Binding Affinity with Free-Energy Calculations and Machine Learning Approaches. Journal of chemical information and modeling 64 (3) (2024)
Nishadh Rathod, Mary Joanne Lemieux, Christophe J Chipot, Benoı T Roux, Howard S Young
Probing the formation of a hetero-dimeric membrane transport complex with dual in vitro and in silico mutagenesis. Chemical science (2024)
Emma Goulard Coderc de Lacam, Benoı T Roux, Christophe J Chipot
Classifying Protein-Protein Binding Affinity with Free-Energy Calculations and Machine Learning Approaches. Journal of chemical information and modeling 64 (3) (2024)
Zoe Cournia, Christophe J Chipot
Applications of Free-Energy Calculations to Biomolecular Processes. A Collection. Journal of chemical information and modeling 64 (7) (2024)
Jonathan Harris, Christophe J Chipot, Benoı T Roux
How is Membrane Permeation of Small Ionizable Molecules Affected by Protonation Kinetics? The journal of physical chemistry. B 128 (3) (2024)
Jonathan Harris, Christophe J Chipot, Benoı T Roux
How is Membrane Permeation of Small Ionizable Molecules Affected by Protonation Kinetics? The journal of physical chemistry. B (2024)
Nishadh Rathod, Mary Joanne Lemieux, Christophe J Chipot, Benoı T Roux, Howard S Young
Probing the formation of a hetero-dimeric membrane transport complex with dual in vitro and in silico mutagenesis. Chemical science (2024)
Haochuan Chen, Christophe J Chipot
Chasing collective variables using temporal data-driven strategies. QRB discovery 4 (2023)
Marharyta Blazhynska, James C Gumbart, Haochuan Chen, Emad Tajkhorshid, Benoı T Roux, Christophe J Chipot
A Rigorous Framework for Calculating Protein-Protein Binding Affinities in Membranes. Journal of chemical theory and computation (2023)
Haohao Fu, Christophe J Chipot, Xueguang Shao, Wensheng Cai
Standard Binding Free-Energy Calculations: How Far Are We from Automation? The journal of physical chemistry. B (2023)
Christophe J Chipot
Predictions from First-Principles of Membrane Permeability to Small Molecules: How Useful Are They in Practice? Journal of chemical information and modeling (2023)
Haochuan Chen, Benoı T Roux, Christophe J Chipot
Discovering Reaction Pathways, Slow Variables, and Committor Probabilities with Machine Learning. Journal of chemical theory and computation (2023)
Marharyta Blazhynska, Emma Goulard Coderc de Lacam, Haochuan Chen, Christophe J Chipot
Improving Speed and Affordability without Compromising Accuracy: Standard Binding Free-Energy Calculations Using an Enhanced Sampling Algorithm, Multiple-Time Stepping, and Hydrogen Mass Repartitioning. Journal of chemical theory and computation (2023)
Haohao Fu, Christophe J Chipot, Xueguang Shao, Wensheng Cai
Achieving Accurate Standard Protein-Protein Binding Free Energy Calculations through the Geometrical Route and Ergodic Sampling. Journal of chemical information and modeling (2023)
Ziwei He, Christophe J Chipot, Benoı T Roux
Committor-Consistent Variational String Method. The journal of physical chemistry letters 13 (40) (2022)
Anna Pavlova, Leda Bassit, Bryan D Cox, Maksym Korablyov, Christophe J Chipot, Dharmeshkumar Patel, Diane L Lynch, Franck Amblard, Raymond F Schinazi, James C Gumbart
The Mechanism of Action of Hepatitis B Virus Capsid Assembly Modulators Can Be Predicted from Binding to Early Assembly Intermediates. Journal of medicinal chemistry 65 (6) (2022)
Marharyta Blazhynska, Emma Goulard Coderc de Lacam, Haochuan Chen, Benoı T Roux, Christophe J Chipot
Hazardous Shortcuts in Standard Binding Free Energy Calculations. The journal of physical chemistry letters 13 (27) (2022)
Han Liu, Haohao Fu, Christophe J Chipot, Xueguang Shao, Wensheng Cai
Accurate Description of Solvent-Exposed Salt Bridges with a Non-polarizable Force Field Incorporating Solvent Effects. Journal of chemical information and modeling 62 (16) (2022)
Olivier Bignucolo, Christophe J Chipot, Stephan Kellenberger, Benoı T Roux
Galvani Offset Potential and Constant-pH Simulations of Membrane Proteins. The journal of physical chemistry. B 126 (36) (2022)
Haochuan Chen, Dylan Ogden, Shashank Pant, Wensheng Cai, Emad Tajkhorshid, Mahmoud Moradi, Benoı T Roux, Christophe J Chipot
A Companion Guide to the String Method with Swarms of Trajectories: Characterization, Performance, and Pitfalls. Journal of chemical theory and computation 18 (3) (2022)
Prithviraj Nandigrami, Florence Szczepaniak, Christopher T Boughter, Francois Dehez, Christophe J Chipot, Benoı T Roux
Computational Assessment of Protein-Protein Binding Specificity within a Family of Synaptic Surface Receptors. The journal of physical chemistry. B 126 (39) (2022)
Emmanuel E Moutoussamy, Hanif M Khan, Mary F Roberts, Anne Gershenson, Christophe J Chipot, Nathalie Reuter
Standard Binding Free Energy and Membrane Desorption Mechanism for a Phospholipase C. Journal of chemical information and modeling (2022)
Emma Goulard Coderc de Lacam, Marharyta Blazhynska, Haochuan Chen, James C Gumbart, Christophe J Chipot
When the Dust Has Settled: Calculation of Binding Affinities from First Principles for SARS-CoV-2 Variants with Quantitative Accuracy. Journal of chemical theory and computation 18 (10) (2022)
Anna Pavlova, Zijian Zhang, Atanu Acharya, Diane L Lynch, Yui Tik Pang, Zhongyu Mou, Jerry M Parks, Christophe J Chipot, James C Gumbart
Machine Learning Reveals the Critical Interactions for SARS-CoV-2 Spike Protein Binding to ACE2. The journal of physical chemistry letters 12 (23) (2021)
Christophe Caillat, Delphine Guilligay, Johana Torralba, Nikolas Friedrich, Jose L Nieva, Alexandra Trkola, Christophe J Chipot, François L Dehez, Winfried Weissenhorn
Structure of HIV-1 gp41 with its membrane anchors targeted by neutralizing antibodies. eLife 10 (2021)
Raghavendar Reddy Sanganna Gari, Joel José Montalvo-Acosta, George R Heath, Yining Jiang, Xiaolong Gao, Crina M Nimigean, Christophe J Chipot, Simon Scheuring
Correlation of membrane protein conformational and functional dynamics. Nature communications 12 (1) (2021)
Han Liu, Haohao Fu, Christophe J Chipot, Xueguang Shao, Wensheng Cai
Accuracy of Alternate Nonpolarizable Force Fields for the Determination of Protein-Ligand Binding Affinities Dominated by Cation-π Interactions. Journal of chemical theory and computation 17 (7) (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)
Haochuan Chen, Haohao Fu, Christophe J Chipot, Xueguang Shao, Wensheng Cai
Overcoming Free-Energy Barriers with a Seamless Combination of a Biasing Force and a Collective Variable-Independent Boost Potential. Journal of chemical theory and computation 17 (7) (2021)
Haochuan Chen, Han Liu, Heying Feng, Haohao Fu, Wensheng Cai, Xueguang Shao, Christophe J Chipot
MLCV: Bridging Machine-Learning-Based Dimensionality Reduction and Free-Energy Calculation. Journal of chemical information and modeling 62 (1) (2021)
Haohao Fu, Haochuan Chen, Wensheng Cai, Xueguang Shao, Christophe J Chipot
BFEE2: Automated, Streamlined, and Accurate Absolute Binding Free-Energy Calculations. Journal of chemical information and modeling 61 (5) (2021)
Hong Zhang, Yichang Guo, Christophe J Chipot, Wensheng Cai, Xueguang Shao
Nanomachine-Assisted Ion Transport Across Membranes: From Mechanism to Rational Design and Applications. The journal of physical chemistry letters 12 (13) (2021)
Han Liu, Haohao Fu, Xueguang Shao, Wensheng Cai, Christophe J Chipot
Accurate Description of Cation-π Interactions in Proteins with a Nonpolarizable Force Field at No Additional Cost. Journal of chemical theory and computation 16 (10) (2020)
Haohao Fu, Christophe J Chipot, Wensheng Cai, Xueguang Shao
Repurposing Existing Molecular Machines through Accurate Regulation of Cooperative Motions. The journal of physical chemistry letters 12 (1) (2020)
Soung Hun Roh, Mrinal Shekhar, Grigore D Pintilie, Christophe J Chipot, Stephan Wilkens, Abhishek Singharoy, Wah Chiu
Cryo-EM and MD infer water-mediated proton transport and autoinhibition mechanisms of Vo complex. Science advances 6 (41) (2020)
Haochuan Chen, Julio D C Maia, Brian K Radak, David J Hardy, Wensheng Cai, Christophe J Chipot, Emad Tajkhorshid
Boosting Free-Energy Perturbation Calculations with GPU-Accelerated NAMD. Journal of chemical information and modeling 60 (11) (2020)
Chitrak Gupta, Umesh Khaniya, Chun Kit Chan, Francois Dehez, Mrinal Shekhar, M R Gunner, Leonid Sazanov, Christophe J Chipot, Abhishek Singharoy
Charge Transfer and Chemo-Mechanical Coupling in Respiratory Complex I. Journal of the American Chemical Society 142 (20) (2020)
James C Phillips, David J Hardy, Julio D C Maia, John E Stone, João V Ribeiro, Rafael C Bernardi, Ronak Buch, Giacomo Fiorin, Jérôme Hénin, Wei Jiang, Ryan McGreevy, Marcelo Cardoso Dos Reis Melo, Brian K Radak, Robert D Skeel, Abhishek Singharoy, Yi Wang, Benoı T Roux, Aleksei Aksimentiev, Zaida Luthey-Schulten, Laxmikant V Kalé, Klaus Schulten, Christophe J Chipot, Emad Tajkhorshid
Scalable molecular dynamics on CPU and GPU architectures with NAMD. The Journal of chemical physics 153 (4) (2020)
Haohao Fu, Haochuan Chen, Xin'ao Wang, Hao Chai, Xueguang Shao, Wensheng Cai, Christophe J Chipot
Finding an Optimal Pathway on a Multidimensional Free-Energy Landscape. Journal of chemical information and modeling 60 (11) (2020)
Yi-Chih Lin, Christophe J Chipot, Simon Scheuring
Annexin-V stabilizes membrane defects by inducing lipid phase transition. Nature communications 11 (1) (2020)
Zhiyou Zong, Qiyu Li, Zhangyong Hong, Haohao Fu, Wensheng Cai, Christophe J Chipot, Huifeng Jiang, Dongyuan Zhang, Shulin Chen, Xueguang Shao
Lysine Mutation of the Claw-Arm-Like Loop Accelerates Catalysis by Cellobiohydrolases. Journal of the American Chemical Society 141 (36) (2019)
Marco Marazzi, Hugo Gattuso, Angelo Giussani, Hong Zhang, Miriam Navarrete-Miguel, Christophe J Chipot, Wensheng Cai, Daniel Roca-Sanjuán, François Dehez, Antonio Monari
Induced Night Vision by Singlet-Oxygen-Mediated Activation of Rhodopsin. The journal of physical chemistry letters 10 (22) (2019)
Cécilia Hognon, Simon Garaude, Joanna Timmins, Christophe J Chipot, François Dehez, Antonio Monari
Molecular Bases of DNA Packaging in Bacteria Revealed by All-Atom Molecular Dynamics Simulations: The Case of Histone-Like Proteins in Borrelia burgdorferi. The journal of physical chemistry letters 10 (22) (2019)
Ziyuan Song, Hailin Fu, Ryan Baumgartner, Lingyang Zhu, Kuo-Chih Shih, Yingchun Xia, Xuetao Zheng, Lichen Yin, Christophe J Chipot, Yao Lin, Jianjun Cheng
Enzyme-mimetic self-catalyzed polymerization of polypeptide helices. Nature communications 10 (1) (2019)
Hong Zhang, Haohao Fu, Xueguang Shao, François Dehez, Christophe J Chipot, Wensheng Cai
Changes in Microenvironment Modulate the B- to A-DNA Transition. Journal of chemical information and modeling 59 (5) (2019)
Chi Hang Tse, Jeffrey R Comer, Simon Kit Sang Chu, Yi Wang, Christophe J Chipot
Affordable Membrane Permeability Calculations: Permeation of Short-Chain Alcohols through Pure-Lipid Bilayers and a Mammalian Cell Membrane. Journal of chemical theory and computation 15 (5) (2019)
Shuangli Du, Haohao Fu, Xueguang Shao, Christophe J Chipot, Wensheng Cai
Addressing Polarization Phenomena in Molecular Machines Containing Transition Metal Ions with an Additive Force Field. Journal of chemical theory and computation 15 (3) (2019)
Jan Felix, Katharina Weinhäupl, Christophe J Chipot, Francois Dehez, Audrey Hessel, Diego F Gauto, Cecile Morlot, Olga Abian, Irina Gutsche, Adrian Velazquez-Campoy, Paul Schanda, Hugo Fraga
Mechanism of the allosteric activation of the ClpP protease machinery by substrates and active-site inhibitors. Science advances 5 (9) (2019)
Hankyul Lee, François Dehez, Christophe J Chipot, Hyung Kyu Lim, Hyungjun Kim
Enthalpy-Entropy Interplay in π-Stacking Interaction of Benzene Dimer in Water. Journal of chemical theory and computation 15 (3) (2019)
Wei Jiang, Christophe J Chipot, Benoı T Roux
Computing Relative Binding Affinity of Ligands to Receptor: An Effective Hybrid Single-Dual-Topology Free-Energy Perturbation Approach in NAMD. Journal of chemical information and modeling 59 (9) (2019)
Haohao Fu, Xueguang Shao, Wensheng Cai, Christophe J Chipot
Taming Rugged Free Energy Landscapes Using an Average Force. Accounts of chemical research 52 (11) (2019)
Hong Zhang, Xueguang Shao, François Dehez, Wensheng Cai, Christophe J Chipot
Modulation of membrane permeability by carbon dioxide. Journal of computational chemistry 41 (5) (2019)
Donghyuk Suh, Sunhwan Jo, Wei Jiang, Christophe J Chipot, Benoı T Roux
String Method for Protein-Protein Binding Free-Energy Calculations. Journal of chemical theory and computation 15 (11) (2019)
Haohao Fu, Hong Zhang, Haochuan Chen, Xueguang Shao, Christophe J Chipot, Wensheng Cai
Zooming across the Free-Energy Landscape: Shaving Barriers, and Flooding Valleys. The journal of physical chemistry letters 9 (16) (2018)
Emad Tajkhorshid, Christophe J Chipot
Tribute to Klaus Schulten. The journal of physical chemistry. B 121 (15) (2018)
Christophe J Chipot, François Dehez, Jason R Schnell, Nicole Zitzmann, Eva Pebay-Peyroula, Laurent J Catoire, Bruno Miroux, Edmund R S Kunji, Gianluigi Veglia, Timothy A Cross, Paul Schanda
Perturbations of Native Membrane Protein Structure in Alkyl Phosphocholine Detergents: A Critical Assessment of NMR and Biophysical Studies. Chemical reviews 118 (7) (2018)
Haochuan Chen, Haohao Fu, Xueguang Shao, Christophe J Chipot, Wensheng Cai
ELF: An Extended-Lagrangian Free Energy Calculation Module for Multiple Molecular Dynamics Engines. Journal of chemical information and modeling 58 (7) (2018)
Vilius Kurauskas, Audrey Hessel, Peixiang Ma, Paola Lunetti, Katharina Weinhäupl, Lionel Imbert, Bernhard Brutscher, Martin S King, Rémy Sounier, Vincenza Dolce, Edmund R S Kunji, Loredana Capobianco, Christophe J Chipot, François Dehez, Beate Bersch, Paul Schanda
How Detergent Impacts Membrane Proteins: Atomic-Level Views of Mitochondrial Carriers in Dodecylphosphocholine. The journal of physical chemistry letters 9 (5) (2018)
Brian K Radak, Christophe J Chipot, Donghyuk Suh, Sunhwan Jo, Wei Jiang, James C Phillips, Klaus Schulten, Benoı T Roux
Correction to Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems. Journal of chemical theory and computation 14 (12) (2018)
Haohao Fu, James C Gumbart, Haochuan Chen, Xueguang Shao, Wensheng Cai, Christophe J Chipot
BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations. Journal of chemical information and modeling 58 (3) (2018)
Chi Hang Tse, Jeffrey R Comer, Yi Wang, Christophe J Chipot
Link between Membrane Composition and Permeability to Drugs. Journal of chemical theory and computation 14 (6) (2018)
Hirohide Takahashi, Felix Rico, Christophe J Chipot, Simon Scheuring
α-Helix Unwinding as Force Buffer in Spectrins. ACS nano 12 (3) (2018)
Tanfeng Zhao, Haohao Fu, Tony Lelièvre, Xueguang Shao, Christophe J Chipot, Wensheng Cai
The Extended Generalized Adaptive Biasing Force Algorithm for Multidimensional Free-Energy Calculations. Journal of chemical theory and computation 13 (4) (2017)
Haohao Fu, Wensheng Cai, Jérôme Hénin, Benoı T Roux, Christophe J Chipot
New Coarse Variables for the Accurate Determination of Standard Binding Free Energies. Journal of chemical theory and computation 13 (11) (2017)
Jeffrey R Comer, Klaus Schulten, Christophe J Chipot
Permeability of a Fluid Lipid Bilayer to Short-Chain Alcohols from First Principles. Journal of chemical theory and computation 13 (6) (2017)
Haohao Fu, Xueguang Shao, Christophe J Chipot, Wensheng Cai
The lubricating role of water in the shuttling of rotaxanes. Chemical science 8 (7) (2017)
Brian K Radak, Christophe J Chipot, Donghyuk Suh, Sunhwan Jo, Wei Jiang, James C Phillips, Klaus Schulten, Benoı T Roux
Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems. Journal of chemical theory and computation 13 (12) (2017)
Abhishek Singharoy, Christophe J Chipot
Methodology for the Simulation of Molecular Motors at Different Scales. The journal of physical chemistry. B 121 (15) (2016)
Abhishek Singharoy, Christophe J Chipot, Mahmoud Moradi, Klaus Schulten
Chemomechanical Coupling in Hexameric Protein-Protein Interfaces Harnesses Energy within V-Type ATPases. Journal of the American Chemical Society 139 (1) (2016)

Christophe J Chipot.css-eqlu8i{font-size:small;padding-left:4px;} (Chris Chipot, Christophe Chipot)

Publication Activity (10 Years)

Top Topics

Top Venues

Christophe J Chipot (Chris Chipot, Christophe Chipot)