Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems

Radak, BK; Chipot, C; Suh, D; Jo, S; Jiang, W; Phillips, JC; Schulten, K; Roux, B

Roux, B (reprint author), Univ Chicago, Dept Chem, Chicago, IL 60637 USA.; Roux, B (reprint author), Univ Chicago, Dept Biochem & Mol Biol, Chicago, IL 60637 USA.; Roux, B (reprint author), Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017; 13 (12): 5933

Abstract

An increasingly important endeavor is to develop computational strategies that enable molecular dynamics (MD) simulations of biomolecular systems with......

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