Results 341 to 350 of about 8,517,557 (393)

Molecular modelling and molecular dynamics of CFTR

Cellular and Molecular Life Sciences, 2016
The cystic fibrosis transmembrane conductance regulator (CFTR) protein is a member of the ATP-binding cassette (ABC) transporter superfamily that functions as an ATP-gated channel. Considerable progress has been made over the last years in the understanding of the molecular basis of the CFTR functions, as well as dysfunctions causing the common genetic
Isabelle, Callebaut, Brice, Hoffmann, Pierre, Lehn, Jean-Paul, Mornon   +3 more
openaire   +2 more sources

Molecular dynamics simulations of structure and dynamics of organic molecular crystals

Physical Chemistry Chemical Physics, 2010
A set of model compounds covering a range of polarity and flexibility have been simulated using GAFF, CHARMM22, OPLS and MM3 force fields to examine how well classical molecular dynamics simulations can reproduce structural and dynamic aspects of organic molecular crystals.
Alexandra, Nemkevich, Hans-Beat, Bürgi, Mark A, Spackman, Ben, Corry   +3 more
openaire   +2 more sources

Molecular Dynamics of Gangliosides

2018
Computational methodologies have immense potential to delineate the dynamic conformations of glycoconjugates including gangliosides, thereby characterizing the conformational adaptability of their glycans upon interacting with various target proteins.
Takumi, Yamaguchi, Koichi, Kato
openaire   +2 more sources

Molecular Dynamics with Molecular Temperature

The Journal of Physical Chemistry A, 2004
The difficulty in simulating a large number of large molecules lies in the enormous difference in time scale between translational and intramolecular motions. If a molecular dynamics simulation is to model an event of microsecond duration, a computation time step on the order of a femtosecond is still required, making the simulation virtually ...
Denis J. Phares, Arun R. Srinivasa
openaire   +1 more source

Nonequilibrium Molecular Dynamics

Annual Review of Physical Chemistry, 1983
Abstract MOLECULAR DYNAMICS has been generalized in order to stimulate a variety of NONEQUILIBRIUM systems. This generalization has been achieved by adopting microscopic mechanical definitions of macroscopic thermodynamic and hydrodynamic variables, such as temperature and stress. Some of the problems already treated include rapid plastic deformation,
openaire   +1 more source

Molecular Dynamics Simulations

2008
Molecular simulation is a very powerful toolbox in modern molecular modeling, and enables us to follow and understand structure and dynamics with extreme detail--literally on scales where motion of individual atoms can be tracked. This chapter focuses on the two most commonly used methods, namely, energy minimization and molecular dynamics, that ...
openaire   +3 more sources

Molecular Spectra and Molecular Dynamics

Nature, 1952
Molecular Spectra and Molecular Structure 1: Spectra of Diatomic Molecules. By Gerhard Herzberg. Second edition. Pp. xv + 658. (New York: D. Van Nostrand Co., Inc.; London: Macmillan and Co., Ltd., 1950.) 9.75 dollars; 73s. 6d. net.
openaire   +1 more source

PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data.

Journal of Chemical Theory and Computation, 2013
D. Roe, T. Cheatham
semanticscholar   +1 more source

VMD: visual molecular dynamics.

Journal of Molecular Graphics, 1996
W. Humphrey, A. Dalke, K. Schulten
semanticscholar   +1 more source

Ab initio molecular dynamics for liquid metals.

Physical Review B (Condensed Matter), 1995
G. Kresse, J. Hafner
semanticscholar   +1 more source