Molecular dynamic study of MlaC protein in Gram-negative bacteria: conformational flexibility, solvent effect and protein-phospholipid binding

The I-TASSER Suite: protein structure and function prediction

(2015) Jianyi Yang et al.   NATURE METHODS

What can we learn from molecular dynamics simulations for GPCR drug design?

(2015) Christofer S. Tautermann et al.   Computational and Structural Biotechnology Journal

A Molecular Dynamics Investigation ofMycobacterium tuberculosisPrenyl Synthases: Conformational Flexibility and Implications for Computer-aided Drug Discovery

(2014) Meekyum Olivia Kim et al.   Chemical Biology & Drug Design

Lipid14: The Amber Lipid Force Field

(2014) Callum J. Dickson et al.   Journal of Chemical Theory and Computation

POVME 2.0: An Enhanced Tool for Determining Pocket Shape and Volume Characteristics

(2014) Jacob D. Durrant et al.   Journal of Chemical Theory and Computation

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald

(2013) Romelia Salomon-Ferrer et al.   Journal of Chemical Theory and Computation

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born

(2012) Andreas W. Götz et al.   Journal of Chemical Theory and Computation

An overview of the Amber biomolecular simulation package

(2012) Romelia Salomon-Ferrer et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

ABC Transporters Involved in the Biogenesis of the Outer Membrane in Gram-Negative Bacteria

(2011) Shin-ichiro NARITA   BIOSCIENCE BIOTECHNOLOGY AND BIOCHEMISTRY

The Role of Water Molecules in Computational Drug Design

(2010) Stephanie de Beer et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

An ABC transport system that maintains lipid asymmetry in the Gram-negative outer membrane

(2009) J. C. Malinverni et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA