4.4 Article

Predicting binding affinities of host-guest systems in the SAMPL3 blind challenge: the performance of relative free energy calculations

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Multidisciplinary

Efficiency of Alchemical Free Energy Simulations. II. Improvements for Thermodynamic Integration

Stefan Bruckner et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Article Biophysics

Protein Thermostability Calculations Using Alchemical Free Energy Simulations

Daniel Seeliger et al.

BIOPHYSICAL JOURNAL (2010)

Article Biochemistry & Molecular Biology

The SAMPL2 blind prediction challenge: introduction and overview

Matthew T. Geballe et al.

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2010)

Article Biochemistry & Molecular Biology

Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformations

Pavel V. Klimovich et al.

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2010)

Article Chemistry, Organic

Acyclic Cucurbit[n]uril Congeners Are High Affinity Hosts

Da Ma et al.

JOURNAL OF ORGANIC CHEMISTRY (2010)

Article Chemistry, Physical

Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic Simulations

David L. Mobley et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

Review Chemistry, Multidisciplinary

CHARMM: The Biomolecular Simulation Program

B. R. Brooks et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)

Editorial Material Chemistry, Physical

A Blind Challenge for Computational Solvation Free Energies: Introduction and Overview

J. Peter Guthrie

JOURNAL OF PHYSICAL CHEMISTRY B (2009)

Article Chemistry, Physical

Hydration Free Energies of Amino Acids: Why Side Chain Analog Data Are Not Enough

Gerhard Koenig et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2009)

Article Chemistry, Physical

Predictions of Hydration Free Energies from All-Atom Molecular Dynamics Simulations

David L. Mobley et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2009)

Article Chemistry, Medicinal

Predicting small-molecule solvation free energies: An informal blind test for computational chemistry

Anthony Nicholls et al.

JOURNAL OF MEDICINAL CHEMISTRY (2008)

Article Biochemistry & Molecular Biology

Predicting absolute ligand binding free energies to a simple model site

David L. Mobley et al.

JOURNAL OF MOLECULAR BIOLOGY (2007)

Article Multidisciplinary Sciences

Free energies of ligand binding for structurally diverse compounds

C Oostenbrink et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2005)

Article Physics, Multidisciplinary

Equilibrium free energies from nonequilibrium measurements using maximum-likelihood methods

MR Shirts et al.

PHYSICAL REVIEW LETTERS (2003)