Related references
Note: Only part of the references are listed.grand: A Python Module for Grand Canonical Water Sampling in OpenMM
Marley L. Samways et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2020)
Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo
Gregory A. Ross et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Simulating Water Exchange to Buried Binding Sites
Ido Y. Ben-Shalom et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Assessing the Predictive Power of Relative Binding Free Energy Calculations for Test Cases Involving Displacement of Binding Site Water Molecules
Joel Wahl et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding
Maria Luisa Verteramo et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)
Ligand Binding Free Energies with Adaptive Water Networks: Two-Dimensional Grand Canonical Alchemical Perturbations
Hannah E. Bruce Macdonald et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Replica-Exchange and Standard State Binding Free Energies with Grand Canonical Monte Carlo
Gregory A. Ross et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
OpenMM 7: Rapid development of high performance algorithms for molecular dynamics
Peter Eastman et al.
PLOS COMPUTATIONAL BIOLOGY (2017)
ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB
James A. Maier et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Water Sites, Networks, And Free Energies with Grand Canonical Monte Carlo
Gregory A. Ross et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)
Practical Aspects of Free-Energy Calculations: A Review
Niels Hansen et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
The Carbohydrate-Binding Site in Galectin-3 Is Preorganized To Recognize a Sugarlike Framework of Oxygens: Ultra-High-Resolution Structures and Water Dynamics
Kadhirvel Saraboji et al.
BIOCHEMISTRY (2012)
Grid inhomogeneous solvation theory: Hydration structure and thermodynamics of the miniature receptor cucurbit[7]uril
Crystal N. Nguyen et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Rational Approaches to Improving Selectivity in Drug Design
David J. Huggins et al.
JOURNAL OF MEDICINAL CHEMISTRY (2012)
BIOPHYSICS More than a bystander
Philip Ball
NATURE (2011)
The Role of Water Molecules in Computational Drug Design
Stephanie B. A. de Beer et al.
CURRENT TOPICS IN MEDICINAL CHEMISTRY (2010)
A Unitary Anesthetic Binding Site at High Resolution
L. Sangeetha Vedula et al.
JOURNAL OF BIOLOGICAL CHEMISTRY (2009)
Computation of binding free energy with molecular dynamics and grand canonical Monte Carlo simulations
Yuqing Deng et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Motifs for molecular recognition exploiting hydrophobic enclosure in protein-ligand binding
Tom Young et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2007)
Development and testing of a general amber force field
JM Wang et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Standard free energy of releasing a localized water molecule from the binding pockets of proteins: Double-decoupling method
D Hamelberg et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Grand canonical Monte Carlo simulations of water in protein environments
HJ Woo et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
What are the dielectric constants of proteins and how to validate electrostatic models?
CN Schutz et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2001)
Share Paper
