Results 271 to 280 of about 1,015,340 (312)

Steered Molecular Dynamics Simulation in Rational Drug Design

Journal of Chemical Information and Modeling, 2018
Conventional de novo drug design is time consuming, laborious, and resource intensive. In recent years, emerging in silico approaches have been proven to be critical to accelerate the process of bringing drugs to market.
Phuc-Chau Do, Eric H. Lee, Ly Le
semanticscholar   +1 more source

Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium.

Physical Review B (Condensed Matter), 1994
G. Kresse, J. Hafner
semanticscholar   +1 more source

Molecular Dynamics Simulation of Proteins.

Methods in molecular biology, 2020
T. Collier, T. Piggot, Jane R. Allison
semanticscholar   +1 more source

Constant pressure molecular dynamics simulation: The Langevin piston method

, 1995
S. Feller, Yuhong Zhang, R. Pastor, B. Brooks   +3 more
semanticscholar   +1 more source

Dynamics of entangled linear polymer melts: A molecular‐dynamics simulation

, 1990
K. Kremer, G. Grest
semanticscholar   +1 more source

Molecular Dynamics Simulation of Protein and Protein–Ligand Complexes

, 2020
R. Shukla, Timir Tripathi
semanticscholar   +1 more source

Study on the Mechanical Properties of Rubber Asphalt by Molecular Dynamics Simulation

Journal of Molecular Modeling, 2019
Fucheng Guo, Jiu-peng Zhang, J. Pei, Bochao Zhou, Zhuang Hu   +4 more
semanticscholar   +1 more source

The art of molecular dynamics simulation

, 1996
M. Drew
semanticscholar   +1 more source

DL_POLY_2.0: a general-purpose parallel molecular dynamics simulation package.

Journal of Molecular Graphics, 1996
W. Smith, T. Forester
semanticscholar   +1 more source

Aromatic Polyamide Reverse-Osmosis Membrane: An Atomistic Molecular Dynamics Simulation.

Journal of Physical Chemistry B, 2016
T. Wei, Lin Zhang, Haiyang Zhao, Heng Ma, Md Symon Jahan Sajib, Hua Jiang, S. Murad   +6 more
semanticscholar   +1 more source