Absolute free energies of biomolecules from unperturbed ensembles

Theoretical and Computational Protein Design

(2011) Ilan Samish et al.   Annual Review of Physical Chemistry

How Robust Are Protein Folding Simulations with Respect to Force Field Parameterization?

(2011) Stefano Piana et al.   BIOPHYSICAL JOURNAL

The hidden energetics of ligand binding and activation in a glutamate receptor

(2011) Albert Y Lau et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Computational Design of Virus-Like Protein Assemblies on Carbon Nanotube Surfaces

(2011) G. Grigoryan et al.   SCIENCE

Computational Design of Proteins Targeting the Conserved Stem Region of Influenza Hemagglutinin

(2011) S. J. Fleishman et al.   SCIENCE

Engineering Peptide Inhibitors To Overcome PDZ Binding Promiscuity

(2010) Lars Vouilleme et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Determinants of BH3 Binding Specificity for Mcl-1 versus Bcl-xL

(2010) Sanjib Dutta et al.   JOURNAL OF MOLECULAR BIOLOGY

Computing free energies of protein conformations from explicit solvent simulations

(2010) Pavel I. Zhuravlev et al.   METHODS

Two mechanisms of ion selectivity in protein binding sites

(2010) H. Yu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Computational Design of an Enzyme Catalyst for a Stereoselective Bimolecular Diels-Alder Reaction

(2010) J. B. Siegel et al.   SCIENCE

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Thermodynamics of T‐cell receptor–peptide/MHC interactions: progress and opportunities

(2008) Kathryn M. Armstrong et al.   JOURNAL OF MOLECULAR RECOGNITION

Calculation of protein-ligand binding free energy by using a polarizable potential

(2008) D. Jiao et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA