Vyzkoušejte nový nástroj s podporou AI
Summon Research Assistant
BETA
Symmetry-Adapted Restraints for Binding Free Energy Calculations
Ebrahimi, Mina, Hénin, Jérôme
Published in Journal of chemical theory and computation (12.04.2022)
Published in Journal of chemical theory and computation (12.04.2022)
Get full text
Journal Article
Unwrapping NPT Simulations to Calculate Diffusion Coefficients
Bullerjahn, Jakob Tómas, von Bülow, Sören, Heidari, Maziar, Hénin, Jérôme, Hummer, Gerhard
Published in Journal of chemical theory and computation (13.06.2023)
Published in Journal of chemical theory and computation (13.06.2023)
Get full text
Journal Article
Calculating Free-Energy Differences Using an Average Force: A Tutorial for Adaptive Biasing Force Simulations
Talmazan, Radu A., Fu, Haohao, Zhou, Mengchen, Hénin, Jérôme, Gumbart, James C., Chipot, Christophe
Published in The journal of physical chemistry. B (02.10.2025)
Published in The journal of physical chemistry. B (02.10.2025)
Get full text
Journal Article
CHARMM36 United Atom Chain Model for Lipids and Surfactants
Lee, Sarah, Tran, Alan, Allsopp, Matthew, Lim, Joseph B, Hénin, Jérôme, Klauda, Jeffery B
Published in The journal of physical chemistry. B (16.01.2014)
Published in The journal of physical chemistry. B (16.01.2014)
Get full text
Journal Article
Human Learning for Molecular Simulations: The Collective Variables Dashboard in VMD
Hénin, Jérôme, Lopes, Laura J. S, Fiorin, Giacomo
Published in Journal of chemical theory and computation (08.03.2022)
Published in Journal of chemical theory and computation (08.03.2022)
Get full text
Journal Article
Lambda-ABF: Simplified, Portable, Accurate, and Cost-Effective Alchemical Free-Energy Computation
Lagardère, Louis, Maurin, Lise, Adjoua, Olivier, El Hage, Krystel, Monmarché, Pierre, Piquemal, Jean-Philip, Hénin, Jérôme
Published in Journal of chemical theory and computation (11.06.2024)
Published in Journal of chemical theory and computation (11.06.2024)
Get full text
Journal Article
Scalable molecular dynamics on CPU and GPU architectures with NAMD
Phillips, James C., Hardy, David J., Maia, Julio D. C., Stone, John E., Ribeiro, João V., Bernardi, Rafael C., Buch, Ronak, Fiorin, Giacomo, Hénin, Jérôme, Jiang, Wei, McGreevy, Ryan, Melo, Marcelo C. R., Radak, Brian K., Skeel, Robert D., Singharoy, Abhishek, Wang, Yi, Roux, Benoît, Aksimentiev, Aleksei, Luthey-Schulten, Zaida, Kalé, Laxmikant V., Schulten, Klaus, Chipot, Christophe, Tajkhorshid, Emad
Published in The Journal of chemical physics (28.07.2020)
Published in The Journal of chemical physics (28.07.2020)
Get full text
Journal Article
Alchemical Free Energy Calculations on Membrane-Associated Proteins
Papadourakis, Michail, Sinenka, Hryhory, Matricon, Pierre, Hénin, Jérôme, Brannigan, Grace, Pérez-Benito, Laura, Pande, Vineet, van Vlijmen, Herman, de Graaf, Chris, Deflorian, Francesca, Tresadern, Gary, Cecchini, Marco, Cournia, Zoe
Published in Journal of chemical theory and computation (14.11.2023)
Published in Journal of chemical theory and computation (14.11.2023)
Get full text
Journal Article
Lambda-ABF-OPES: Faster Convergence with High Accuracy in Alchemical Free Energy Calculations
Ansari, Narjes, Jing, Zhifeng Francis, Gagelin, Antoine, Hédin, Florent, Aviat, Félix, Hénin, Jérôme, Piquemal, Jean-Philip, Lagardère, Louis
Published in The journal of physical chemistry letters (15.05.2025)
Published in The journal of physical chemistry letters (15.05.2025)
Get full text
Journal Article
A Predicted Binding Site for Cholesterol on the GABAA Receptor
Hénin, Jérôme, Salari, Reza, Murlidaran, Sruthi, Brannigan, Grace
Published in Biophysical journal (06.05.2014)
Published in Biophysical journal (06.05.2014)
Get full text
Journal Article
Consistent Picture of Phosphate–Divalent Cation Binding from Models with Implicit and Explicit Electronic Polarization
Puyo-Fourtine, Julie, Juillé, Marie, Hénin, Jérôme, Clavaguéra, Carine, Duboué-Dijon, Elise
Published in The journal of physical chemistry. B (09.06.2022)
Published in The journal of physical chemistry. B (09.06.2022)
Get full text
Journal Article
Molecular determinants of inhibition of UCP1-mediated respiratory uncoupling
Gagelin, Antoine, Largeau, Corentin, Masscheleyn, Sandrine, Piel, Mathilde S., Calderón-Mora, Daniel, Bouillaud, Frédéric, Hénin, Jérôme, Miroux, Bruno
Published in Nature communications (05.05.2023)
Published in Nature communications (05.05.2023)
Get full text
Journal Article