The Many Roles of Computation in Drug Discovery
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March 2004 |
Efficient Drug Lead Discovery and Optimization
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June 2009 |
The statistical-thermodynamic basis for computation of binding affinities: a critical review
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March 1997 |
Calculation of Protein-Ligand Binding Affinities
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June 2007 |
Binding of Small-Molecule Ligands to Proteins: “What You See” Is Not Always “What You Get”
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April 2009 |
Alchemical free energy methods for drug discovery: progress and challenges
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April 2011 |
Frontiers in free-energy calculations of biological systems: WIREs Computational Molecular Science: frontiers in free-energy calculations
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June 2013 |
Extension to the weighted histogram analysis method: combining umbrella sampling with free energy calculations
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March 2001 |
Hydration of Amino Acid Side Chains: Nonpolar and Electrostatic Contributions Calculated from Staged Molecular Dynamics Free Energy Simulations with Explicit Water Molecules
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October 2004 |
Calculation of Standard Binding Free Energies: Aromatic Molecules in the T4 Lysozyme L99A Mutant
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July 2006 |
Confine-and-Release Method: Obtaining Correct Binding Free Energies in the Presence of Protein Conformational Change
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May 2007 |
Predicting Absolute Ligand Binding Free Energies to a Simple Model Site
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August 2007 |
Free Energy Perturbation Hamiltonian Replica-Exchange Molecular Dynamics (FEP/H-REMD) for Absolute Ligand Binding Free Energy Calculations
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July 2010 |
Reduced Free Energy Perturbation/Hamiltonian Replica Exchange Molecular Dynamics Method with Unbiased Alchemical Thermodynamic Axis
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September 2018 |
GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features
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September 2018 |
Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field
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February 2015 |
Accurate Modeling of Scaffold Hopping Transformations in Drug Discovery
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December 2016 |
Protein Thermostability Calculations Using Alchemical Free Energy Simulations
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May 2010 |
AlaScan: A Graphical User Interface for Alanine Scanning Free-Energy Calculations
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May 2016 |
CHARMM: The biomolecular simulation program
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July 2009 |
GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
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February 2008 |
Improving the Efficiency of Free Energy Calculations in the Amber Molecular Dynamics Package
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August 2013 |
Overcoming free energy barriers using unconstrained molecular dynamics simulations
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August 2004 |
On the use of orientational restraints and symmetry corrections in alchemical free energy calculations
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August 2006 |
Absolute Binding Free Energy Calculations Using Molecular Dynamics Simulations with Restraining Potentials
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October 2006 |
A Comparison of Alternative Approaches to Free Energy Calculations
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February 1994 |
Monte Carlo simulation of differences in free energies of hydration
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September 1985 |
The Role of Bonded Terms in Free Energy Simulations: 1. Theoretical Analysis
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December 1998 |
The GROMOS software for biomolecular simulation: GROMOS05
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January 2005 |
A GPU-Accelerated Parameter Interpolation Thermodynamic Integration Free Energy Method
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January 2018 |
Can free energy calculations be fast and accurate at the same time? Binding of low-affinity, non-peptide inhibitors to the SH2 domain of the src protein
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November 2005 |
FESetup: Automating Setup for Alchemical Free Energy Simulations
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November 2015 |
Reproducibility of Free Energy Calculations across Different Molecular Simulation Software Packages
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October 2018 |
FMCS: a novel algorithm for the multiple MCS problem
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March 2013 |
Free Energy Simulations: Thermodynamic Reversibility and Variability
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May 2000 |
Absolute Binding Free Energies: A Quantitative Approach for Their Calculation
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September 2003 |
Avoiding singularities and numerical instabilities in free energy calculations based on molecular simulations
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June 1994 |
Separation‐shifted scaling, a new scaling method for Lennard‐Jones interactions in thermodynamic integration
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June 1994 |
Scalable molecular dynamics with NAMD
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January 2005 |
pmx: Automated protein structure and topology generation for alchemical perturbations
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December 2014 |
Protein−Ligand Complexes: Computation of the Relative Free Energy of Different Scaffolds and Binding Modes
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August 2007 |
High-Performance Scalable Molecular Dynamics Simulations of a Polarizable Force Field Based on Classical Drude Oscillators in NAMD
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December 2010 |
Conversion of amides to esters by the nickel-catalysed activation of amide C–N bonds
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July 2015 |
Computation of Absolute Hydration and Binding Free Energy with Free Energy Perturbation Distributed Replica-Exchange Molecular Dynamics
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August 2009 |
Generalized scalable multiple copy algorithms for molecular dynamics simulations in NAMD
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March 2014 |
Free energy calculations for DNA base stacking by replica-exchange umbrella sampling
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February 2004 |
Improving the efficiency and reliability of free energy perturbation calculations using overlap sampling methods
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January 2003 |
Sensitivity in Binding Free Energies Due to Protein Reorganization
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August 2016 |
Specificity of ligand binding in a buried nonpolar cavity of T4 lysozyme: Linkage of dynamics and structural plasticity
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July 1995 |
Discovery of Potent Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods and Structure-Based Design
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December 2012 |
CHARMM-GUI 10 years for biomolecular modeling and simulation: Biomolecular Modeling and Simulation
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November 2016 |
CHARMM-GUI Ligand Binder for Absolute Binding Free Energy Calculations and Its Application
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December 2012 |
Rattle: A “velocity” version of the shake algorithm for molecular dynamics calculations
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October 1983 |
Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models
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October 1992 |
Constant pressure molecular dynamics simulation: The Langevin piston method
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September 1995 |
CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields
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January 2009 |
Comparison of simple potential functions for simulating liquid water
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July 1983 |
The Proton's Absolute Aqueous Enthalpy and Gibbs Free Energy of Solvation from Cluster-Ion Solvation Data
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October 1998 |
Predicting Small-Molecule Solvation Free Energies: An Informal Blind Test for Computational Chemistry
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January 2008 |
Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic Simulations
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January 2009 |
Computing Relative Free Energies of Solvation Using Single Reference Thermodynamic Integration Augmented with Hamiltonian Replica Exchange
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October 2010 |
Is Ring Breaking Feasible in Relative Binding Free Energy Calculations?
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March 2015 |