CHARMM-GUI Free Energy Calculator for Absolute and Relative Ligand Solvation and Binding Free Energy Simulations
Abstract
Alchemical free energy simulations have long been utilized to predict free energy changes for binding affinity and solubility of small molecules. However, while the theoretical foundation of these methods is well established, seamlessly handling many of the practical aspects regarding the preparation of the different thermodynamic end states of complex molecular systems and the numerous processing scripts often remains a burden for successful applications. Here, we present CHARMM-GUI Free Energy Calculator (http://www.charmm-gui.org/input/fec) that provides various alchemical free energy perturbation molecular dynamics (FEP/MD) systems with input and post-processing scripts for NAMD and GENESIS. Four submodules are available: Absolute Ligand Binder (for absolute ligand binding FEP/MD), Relative Ligand Binder (for relative ligand binding FEP/MD), Absolute Ligand Solvator (for absolute ligand solvation FEP/MD), and Relative Ligand Solvator (for relative ligand solvation FEP/MD). Each module is designed to build multiple systems of a set of selected ligands at once for high-throughput FEP/MD simulations. The capability of Free Energy Calculator is illustrated by absolute and relative solvation FEP/MD of a set of ligands and absolute and relative binding FEP/MD of a set of ligands for T4-lysozyme in solution and the adenosine A2A receptor in a membrane. The calculated free energy values are overall consistent withmore »
- Authors:
-
- Lehigh Univ., Bethlehem, PA (United States)
- RIKEN Center for Biosystems Dynamics Research, Kobe (Japan)
- Univ. of Chicago, IL (United States)
- RIKEN Center for Biosystems Dynamics Research, Kobe (Japan); RIKEN Center for Computational Science, Kobe (Japan); RIKEN Cluster for Pioneering Research, Wako (Japan)
- Argonne National Lab. (ANL), Argonne, IL (United States). Argonne Leadership Computing Facility (ALCF)
- Lehigh Univ., Bethlehem, PA (United States); Korea Inst. for Advanced Study, Seoul (Korea, Republic of)
- Publication Date:
- Research Org.:
- Argonne National Lab. (ANL), Argonne, IL (United States). Argonne Leadership Computing Facility (ALCF)
- Sponsoring Org.:
- USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); National Science Foundation (NSF); National Institutes of Health (NIH); Ministry of Education, Culture, Sports, Science, and Technology of Japan (MEXT)
- OSTI Identifier:
- 1774599
- Grant/Contract Number:
- AC02-06CH11357; MCB-1810695; DBI-1660380; MCB-1517221; GM138472; P41-GM104601; 19H05645
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Theory and Computation
- Additional Journal Information:
- Journal Volume: 16; Journal Issue: 11; Journal ID: ISSN 1549-9618
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; hydrocarbons; free energy; ligands; solvation; aromatic compounds
Citation Formats
Kim, Seonghoon, Oshima, Hiraku, Zhang, Han, Kern, Nathan R., Re, Suyong, Lee, Jumin, Roux, Benoît, Sugita, Yuji, Jiang, Wei, and Im, Wonpil. CHARMM-GUI Free Energy Calculator for Absolute and Relative Ligand Solvation and Binding Free Energy Simulations. United States: N. p., 2020.
Web. doi:10.1021/acs.jctc.0c00884.
Kim, Seonghoon, Oshima, Hiraku, Zhang, Han, Kern, Nathan R., Re, Suyong, Lee, Jumin, Roux, Benoît, Sugita, Yuji, Jiang, Wei, & Im, Wonpil. CHARMM-GUI Free Energy Calculator for Absolute and Relative Ligand Solvation and Binding Free Energy Simulations. United States. https://doi.org/10.1021/acs.jctc.0c00884
Kim, Seonghoon, Oshima, Hiraku, Zhang, Han, Kern, Nathan R., Re, Suyong, Lee, Jumin, Roux, Benoît, Sugita, Yuji, Jiang, Wei, and Im, Wonpil. Wed .
"CHARMM-GUI Free Energy Calculator for Absolute and Relative Ligand Solvation and Binding Free Energy Simulations". United States. https://doi.org/10.1021/acs.jctc.0c00884. https://www.osti.gov/servlets/purl/1774599.
@article{osti_1774599,
title = {CHARMM-GUI Free Energy Calculator for Absolute and Relative Ligand Solvation and Binding Free Energy Simulations},
author = {Kim, Seonghoon and Oshima, Hiraku and Zhang, Han and Kern, Nathan R. and Re, Suyong and Lee, Jumin and Roux, Benoît and Sugita, Yuji and Jiang, Wei and Im, Wonpil},
abstractNote = {Alchemical free energy simulations have long been utilized to predict free energy changes for binding affinity and solubility of small molecules. However, while the theoretical foundation of these methods is well established, seamlessly handling many of the practical aspects regarding the preparation of the different thermodynamic end states of complex molecular systems and the numerous processing scripts often remains a burden for successful applications. Here, we present CHARMM-GUI Free Energy Calculator (http://www.charmm-gui.org/input/fec) that provides various alchemical free energy perturbation molecular dynamics (FEP/MD) systems with input and post-processing scripts for NAMD and GENESIS. Four submodules are available: Absolute Ligand Binder (for absolute ligand binding FEP/MD), Relative Ligand Binder (for relative ligand binding FEP/MD), Absolute Ligand Solvator (for absolute ligand solvation FEP/MD), and Relative Ligand Solvator (for relative ligand solvation FEP/MD). Each module is designed to build multiple systems of a set of selected ligands at once for high-throughput FEP/MD simulations. The capability of Free Energy Calculator is illustrated by absolute and relative solvation FEP/MD of a set of ligands and absolute and relative binding FEP/MD of a set of ligands for T4-lysozyme in solution and the adenosine A2A receptor in a membrane. The calculated free energy values are overall consistent with the experimental and published free energy results (within ~1 kcal/mol). We hope that Free Energy Calculator is useful to carry out high-throughput FEP/MD simulations in the field of biomolecular sciences and drug discovery.},
doi = {10.1021/acs.jctc.0c00884},
journal = {Journal of Chemical Theory and Computation},
number = 11,
volume = 16,
place = {United States},
year = {Wed Oct 28 00:00:00 EDT 2020},
month = {Wed Oct 28 00:00:00 EDT 2020}
}
Works referenced in this record:
Reduced Free Energy Perturbation/Hamiltonian Replica Exchange Molecular Dynamics Method with Unbiased Alchemical Thermodynamic Axis
journal, September 2018
- Jiang, Wei; Thirman, Jonathan; Jo, Sunhwan
- The Journal of Physical Chemistry B, Vol. 122, Issue 41
Reproducibility of Free Energy Calculations across Different Molecular Simulation Software Packages
journal, October 2018
- Loeffler, Hannes H.; Bosisio, Stefano; Duarte Ramos Matos, Guilherme
- Journal of Chemical Theory and Computation, Vol. 14, Issue 11
On the use of orientational restraints and symmetry corrections in alchemical free energy calculations
journal, August 2006
- Mobley, David L.; Chodera, John D.; Dill, Ken A.
- The Journal of Chemical Physics, Vol. 125, Issue 8
Absolute Binding Free Energies: A Quantitative Approach for Their Calculation
journal, September 2003
- Boresch, Stefan; Tettinger, Franz; Leitgeb, Martin
- The Journal of Physical Chemistry B, Vol. 107, Issue 35
GENESIS: a hybrid-parallel and multi-scale molecular dynamics simulator with enhanced sampling algorithms for biomolecular and cellular simulations: GENESIS
journal, May 2015
- Jung, Jaewoon; Mori, Takaharu; Kobayashi, Chigusa
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 5, Issue 4
CHARMM-GUI Glycan Modeler for modeling and simulation of carbohydrates and glycoconjugates
journal, February 2019
- Park, Sang-Jun; Lee, Jumin; Qi, Yifei
- Glycobiology, Vol. 29, Issue 4
Potential Application of Alchemical Free Energy Simulations to Discriminate GPCR Ligand Efficacy
journal, February 2015
- Lee, Hui Sun; Seok, Chaok; Im, Wonpil
- Journal of Chemical Theory and Computation, Vol. 11, Issue 3
On achieving high accuracy and reliability in the calculation of relative protein-ligand binding affinities
journal, January 2012
- Wang, L.; Berne, B. J.; Friesner, R. A.
- Proceedings of the National Academy of Sciences, Vol. 109, Issue 6
CHARMM-GUI Nanodisc Builder for modeling and simulation of various nanodisc systems : CHARMM-GUI
journal, January 2019
- Qi, Yifei; Lee, Jumin; Klauda, Jeffery B.
- Journal of Computational Chemistry, Vol. 40, Issue 7
Scalable molecular dynamics with NAMD
journal, January 2005
- Phillips, James C.; Braun, Rosemary; Wang, Wei
- Journal of Computational Chemistry, Vol. 26, Issue 16, p. 1781-1802
Accurate Calculation of Relative Binding Free Energies between Ligands with Different Net Charges
journal, October 2018
- Chen, Wei; Deng, Yuqing; Russell, Ellery
- Journal of Chemical Theory and Computation, Vol. 14, Issue 12
GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
journal, February 2008
- Hess, Berk; Kutzner, Carsten; van der Spoel, David
- Journal of Chemical Theory and Computation, Vol. 4, Issue 3
Efficient estimation of free energy differences from Monte Carlo data
journal, October 1976
- Bennett, Charles H.
- Journal of Computational Physics, Vol. 22, Issue 2
Extension to the weighted histogram analysis method: combining umbrella sampling with free energy calculations
journal, March 2001
- Souaille, Marc; Roux, Benoı̂t
- Computer Physics Communications, Vol. 135, Issue 1
Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes
journal, March 1977
- Ryckaert, Jean-Paul; Ciccotti, Giovanni; Berendsen, Herman J. C.
- Journal of Computational Physics, Vol. 23, Issue 3
Isothermal-isobaric molecular dynamics using stochastic velocity rescaling
journal, February 2009
- Bussi, Giovanni; Zykova-Timan, Tatyana; Parrinello, Michele
- The Journal of Chemical Physics, Vol. 130, Issue 7
Alchemical free energy methods for drug discovery: progress and challenges
journal, April 2011
- Chodera, John D.; Mobley, David L.; Shirts, Michael R.
- Current Opinion in Structural Biology, Vol. 21, Issue 2
Computations of Standard Binding Free Energies with Molecular Dynamics Simulations
journal, February 2009
- Deng, Yuqing; Roux, Benoît
- The Journal of Physical Chemistry B, Vol. 113, Issue 8
Rigorous Free Energy Simulations in Virtual Screening
journal, June 2020
- Cournia, Zoe; Allen, Bryce K.; Beuming, Thijs
- Journal of Chemical Information and Modeling, Vol. 60, Issue 9
Calculation of Standard Binding Free Energies: Aromatic Molecules in the T4 Lysozyme L99A Mutant
journal, July 2006
- Deng, Yuqing; Roux, Benoît
- Journal of Chemical Theory and Computation, Vol. 2, Issue 5
The Many Roles of Computation in Drug Discovery
journal, March 2004
- Jorgensen, W. L.
- Science, Vol. 303, Issue 5665
CHARMM-GUI Ligand Binder for Absolute Binding Free Energy Calculations and Its Application
journal, December 2012
- Jo, Sunhwan; Jiang, Wei; Lee, Hui Sun
- Journal of Chemical Information and Modeling, Vol. 53, Issue 1
CHARMM-GUI Membrane Builder toward realistic biological membrane simulations
journal, August 2014
- Wu, Emilia L.; Cheng, Xi; Jo, Sunhwan
- Journal of Computational Chemistry, Vol. 35, Issue 27
Generalized scalable multiple copy algorithms for molecular dynamics simulations in NAMD
journal, March 2014
- Jiang, Wei; Phillips, James C.; Huang, Lei
- Computer Physics Communications, Vol. 185, Issue 3
CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields
journal, January 2009
- Vanommeslaeghe, K.; Hatcher, E.; Acharya, C.
- Journal of Computational Chemistry
MATCH: An atom-typing toolset for molecular mechanics force fields
journal, November 2011
- Yesselman, Joseph D.; Price, Daniel J.; Knight, Jennifer L.
- Journal of Computational Chemistry, Vol. 33, Issue 2
FESetup: Automating Setup for Alchemical Free Energy Simulations
journal, November 2015
- Loeffler, Hannes H.; Michel, Julien; Woods, Christopher
- Journal of Chemical Information and Modeling, Vol. 55, Issue 12
Constant pressure molecular dynamics simulation: The Langevin piston method
journal, September 1995
- Feller, Scott E.; Zhang, Yuhong; Pastor, Richard W.
- The Journal of Chemical Physics, Vol. 103, Issue 11
The statistical-thermodynamic basis for computation of binding affinities: a critical review
journal, March 1997
- Gilson, M. K.; Given, J. A.; Bush, B. L.
- Biophysical Journal, Vol. 72, Issue 3
CHARMM: The biomolecular simulation program
journal, July 2009
- Brooks, B. R.; Brooks, C. L.; Mackerell, A. D.
- Journal of Computational Chemistry, Vol. 30, Issue 10
GENESIS 1.1: A hybrid-parallel molecular dynamics simulator with enhanced sampling algorithms on multiple computational platforms
journal, July 2017
- Kobayashi, Chigusa; Jung, Jaewoon; Matsunaga, Yasuhiro
- Journal of Computational Chemistry, Vol. 38, Issue 25
Development and testing of a general amber force field
journal, January 2004
- Wang, Junmei; Wolf, Romain M.; Caldwell, James W.
- Journal of Computational Chemistry, Vol. 25, Issue 9
Massively parallel computation of absolute binding free energy with well-equilibrated states
journal, February 2009
- Fujitani, Hideaki; Tanida, Yoshiaki; Matsuura, Azuma
- Physical Review E, Vol. 79, Issue 2
Sensitivity in Binding Free Energies Due to Protein Reorganization
journal, August 2016
- Lim, Nathan M.; Wang, Lingle; Abel, Robert
- Journal of Chemical Theory and Computation, Vol. 12, Issue 9
Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types
journal, June 2010
- Klauda, Jeffery B.; Venable, Richard M.; Freites, J. Alfredo
- The Journal of Physical Chemistry B, Vol. 114, Issue 23
OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins
journal, December 2015
- Harder, Edward; Damm, Wolfgang; Maple, Jon
- Journal of Chemical Theory and Computation, Vol. 12, Issue 1
The Role of Bonded Terms in Free Energy Simulations: 1. Theoretical Analysis
journal, December 1998
- Boresch, Stefan; Karplus, Martin
- The Journal of Physical Chemistry A, Vol. 103, Issue 1
Avoiding singularities and numerical instabilities in free energy calculations based on molecular simulations
journal, June 1994
- Beutler, Thomas C.; Mark, Alan E.; van Schaik, René C.
- Chemical Physics Letters, Vol. 222, Issue 6
Free energy calculations for DNA base stacking by replica-exchange umbrella sampling
journal, February 2004
- Murata, Katsumi; Sugita, Yuji; Okamoto, Yuko
- Chemical Physics Letters, Vol. 385, Issue 1-2
Hierarchical Grouping to Optimize an Objective Function
journal, March 1963
- Ward, Joe H.
- Journal of the American Statistical Association, Vol. 58, Issue 301
Computing Relative Binding Affinity of Ligands to Receptor: An Effective Hybrid Single-Dual-Topology Free-Energy Perturbation Approach in NAMD
journal, August 2019
- Jiang, Wei; Chipot, Christophe; Roux, Benoît
- Journal of Chemical Information and Modeling, Vol. 59, Issue 9
Improving the efficiency and reliability of free energy perturbation calculations using overlap sampling methods
journal, January 2003
- Lu, Nandou; Kofke, David A.; Woolf, Thomas B.
- Journal of Computational Chemistry, Vol. 25, Issue 1
CHARMM-GUI Membrane Builder for Mixed Bilayers and Its Application to Yeast Membranes
journal, July 2009
- Jo, Sunhwan; Lim, Joseph B.; Klauda, Jeffery B.
- Biophysical Journal, Vol. 97, Issue 1
Accurate and Reliable Prediction of the Binding Affinities of Macrocycles to Their Protein Targets
journal, November 2017
- Yu, Haoyu S.; Deng, Yuqing; Wu, Yujie
- Journal of Chemical Theory and Computation, Vol. 13, Issue 12
Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation
journal, August 2016
- Lenselink, Eelke B.; Louvel, Julien; Forti, Anna F.
- ACS Omega, Vol. 1, Issue 2
CHARMM-GUI ligand reader and modeler for CHARMM force field generation of small molecules: CHARMM-GUI Ligand Reader and Modeler for CHARMM Force Field Generation of Small Molecules
journal, May 2017
- Kim, Seonghoon; Lee, Jumin; Jo, Sunhwan
- Journal of Computational Chemistry, Vol. 38, Issue 21
Specificity of ligand binding in a buried nonpolar cavity of T4 lysozyme: Linkage of dynamics and structural plasticity
journal, July 1995
- Morton, Andrew; Matthews, Brian W.
- Biochemistry, Vol. 34, Issue 27
Hydration of Amino Acid Side Chains: Nonpolar and Electrostatic Contributions Calculated from Staged Molecular Dynamics Free Energy Simulations with Explicit Water Molecules
journal, October 2004
- Deng, Yuqing; Roux, Benoît
- The Journal of Physical Chemistry B, Vol. 108, Issue 42
CHARMM-GUI Micelle Builder for Pure/Mixed Micelle and Protein/Micelle Complex Systems
journal, July 2013
- Cheng, Xi; Jo, Sunhwan; Lee, Hui Sun
- Journal of Chemical Information and Modeling, Vol. 53, Issue 8
Absolute Binding Free Energy Calculations Using Molecular Dynamics Simulations with Restraining Potentials
journal, October 2006
- Wang, Jiyao; Deng, Yuqing; Roux, Benoît
- Biophysical Journal, Vol. 91, Issue 8
CHARMM-GUI: A web-based graphical user interface for CHARMM
journal, March 2008
- Jo, Sunhwan; Kim, Taehoon; Iyer, Vidyashankara G.
- Journal of Computational Chemistry, Vol. 29, Issue 11
Canonical sampling through velocity rescaling
journal, January 2007
- Bussi, Giovanni; Donadio, Davide; Parrinello, Michele
- The Journal of Chemical Physics, Vol. 126, Issue 1
Confine-and-Release Method: Obtaining Correct Binding Free Energies in the Presence of Protein Conformational Change
journal, May 2007
- Mobley, David L.; Chodera, John D.; Dill, Ken A.
- Journal of Chemical Theory and Computation, Vol. 3, Issue 4
Free Energy Perturbation Hamiltonian Replica-Exchange Molecular Dynamics (FEP/H-REMD) for Absolute Ligand Binding Free Energy Calculations
journal, July 2010
- Jiang, Wei; Roux, Benoît
- Journal of Chemical Theory and Computation, Vol. 6, Issue 9
Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems
journal, June 1993
- Darden, Tom; York, Darrin; Pedersen, Lee
- The Journal of Chemical Physics, Vol. 98, Issue 12
Binding of Small-Molecule Ligands to Proteins: “What You See” Is Not Always “What You Get”
journal, April 2009
- Mobley, David L.; Dill, Ken A.
- Structure, Vol. 17, Issue 4
GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features
journal, September 2018
- Lee, Tai-Sung; Cerutti, David S.; Mermelstein, Dan
- Journal of Chemical Information and Modeling, Vol. 58, Issue 10
CHARMM-GUI supports the Amber force fields
journal, July 2020
- Lee, Jumin; Hitzenberger, Manuel; Rieger, Manuel
- The Journal of Chemical Physics, Vol. 153, Issue 3
Improving the Efficiency of Free Energy Calculations in the Amber Molecular Dynamics Package
journal, August 2013
- Kaus, Joseph W.; Pierce, Levi T.; Walker, Ross C.
- Journal of Chemical Theory and Computation, Vol. 9, Issue 9
Free Energy Simulations: Thermodynamic Reversibility and Variability
journal, May 2000
- S., Shobana; Roux, Benoît; Andersen, Olaf S.
- The Journal of Physical Chemistry B, Vol. 104, Issue 21
Solvation thermodynamics of nonionic solutes
journal, August 1984
- Ben‐Naim, A.; Marcus, Y.
- The Journal of Chemical Physics, Vol. 81, Issue 4
Structure of the Adenosine A2A Receptor in Complex with ZM241385 and the Xanthines XAC and Caffeine
journal, September 2011
- Doré, Andrew S.; Robertson, Nathan; Errey, James C.
- Structure, Vol. 19, Issue 9
Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ 1 and χ 2 Dihedral Angles
journal, August 2012
- Best, Robert B.; Zhu, Xiao; Shim, Jihyun
- Journal of Chemical Theory and Computation, Vol. 8, Issue 9
THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method
journal, October 1992
- Kumar, Shankar; Rosenberg, John M.; Bouzida, Djamal
- Journal of Computational Chemistry, Vol. 13, Issue 8
Optimal designs for pairwise calculation: An application to free energy perturbation in minimizing prediction variability
journal, October 2019
- Yang, Qingyi; Burchett, Woodrow; Steeno, Gregory S.
- Journal of Computational Chemistry, Vol. 41, Issue 3
CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field
journal, December 2015
- Lee, Jumin; Cheng, Xi; Swails, Jason M.
- Journal of Chemical Theory and Computation, Vol. 12, Issue 1
Automated Builder and Database of Protein/Membrane Complexes for Molecular Dynamics Simulations
journal, September 2007
- Jo, Sunhwan; Kim, Taehoon; Im, Wonpil
- PLoS ONE, Vol. 2, Issue 9
Prediction of Protein–Ligand Binding Pose and Affinity Using the gREST+FEP Method
journal, July 2020
- Oshima, Hiraku; Re, Suyong; Sugita, Yuji
- Journal of Chemical Information and Modeling, Vol. 60, Issue 11
Separation‐shifted scaling, a new scaling method for Lennard‐Jones interactions in thermodynamic integration
journal, June 1994
- Zacharias, M.; Straatsma, T. P.; McCammon, J. A.
- The Journal of Chemical Physics, Vol. 100, Issue 12
Efficient Drug Lead Discovery and Optimization
journal, June 2009
- Jorgensen, William L.
- Accounts of Chemical Research, Vol. 42, Issue 6
FMCS: a novel algorithm for the multiple MCS problem
journal, March 2013
- Dalke, Andrew; Hastings, Janna
- Journal of Cheminformatics, Vol. 5, Issue S1
CHARMM-GUI Membrane Builder for Complex Biological Membrane Simulations with Glycolipids and Lipoglycans
journal, November 2018
- Lee, Jumin; Patel, Dhilon S.; Ståhle, Jonas
- Journal of Chemical Theory and Computation, Vol. 15, Issue 1
Glycan Reader is improved to recognize most sugar types and chemical modifications in the Protein Data Bank
journal, June 2017
- Park, Sang-Jun; Lee, Jumin; Patel, Dhilon S.
- Bioinformatics, Vol. 33, Issue 19
Calculation of Protein-Ligand Binding Affinities
journal, June 2007
- Gilson, Michael K.; Zhou, Huan-Xiang
- Annual Review of Biophysics and Biomolecular Structure, Vol. 36, Issue 1
Statistically optimal analysis of samples from multiple equilibrium states
journal, September 2008
- Shirts, Michael R.; Chodera, John D.
- The Journal of Chemical Physics, Vol. 129, Issue 12
Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand–protein interactions
journal, October 2016
- Soteras Gutiérrez, Ignacio; Lin, Fang-Yu; Vanommeslaeghe, Kenno
- Bioorganic & Medicinal Chemistry, Vol. 24, Issue 20
Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models
journal, October 1992
- Miyamoto, Shuichi; Kollman, Peter A.
- Journal of Computational Chemistry, Vol. 13, Issue 8
2- n -Butyl-9-methyl-8-[1,2,3]triazol-2-yl-9 H -purin-6-ylamine and Analogues as A 2A Adenosine Receptor Antagonists. Design, Synthesis, and Pharmacological Characterization
journal, November 2005
- Minetti, Patrizia; Tinti, Maria Ornella; Carminati, Paolo
- Journal of Medicinal Chemistry, Vol. 48, Issue 22
A smooth particle mesh Ewald method
journal, November 1995
- Essmann, Ulrich; Perera, Lalith; Berkowitz, Max L.
- The Journal of Chemical Physics, Vol. 103, Issue 19
Encounter complexes and hidden poses of kinase-inhibitor binding on the free-energy landscape
journal, August 2019
- Re, Suyong; Oshima, Hiraku; Kasahara, Kento
- Proceedings of the National Academy of Sciences, Vol. 116, Issue 37
Accurate Modeling of Scaffold Hopping Transformations in Drug Discovery
journal, December 2016
- Wang, Lingle; Deng, Yuqing; Wu, Yujie
- Journal of Chemical Theory and Computation, Vol. 13, Issue 1
Predicting Absolute Ligand Binding Free Energies to a Simple Model Site
journal, August 2007
- Mobley, David L.; Graves, Alan P.; Chodera, John D.
- Journal of Molecular Biology, Vol. 371, Issue 4
Automated Force Field Parameterization for Nonpolarizable and Polarizable Atomic Models Based on Ab Initio Target Data
journal, July 2013
- Huang, Lei; Roux, Benoît
- Journal of Chemical Theory and Computation, Vol. 9, Issue 8
Comparison of efficiency and bias of free energies computed by exponential averaging, the Bennett acceptance ratio, and thermodynamic integration
journal, April 2005
- Shirts, Michael R.; Pande, Vijay S.
- The Journal of Chemical Physics, Vol. 122, Issue 14