Hydration structure of human lysozyme investigated by molecular dynamics simulation and cryogenic X-ray crystal structure analyses: On the correlation between crystal water sites, solvent density, and solvent dipole

2002 ◽  
Vol 23 (14) ◽  
pp. 1323-1336 ◽  
Author(s):  
Junichi Higo ◽  
Masayoshi Nakasako
Keyword(s):  
Crystal Structure ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Human Lysozyme ◽  
Crystal Water ◽  
X Ray ◽  
Hydration Structure ◽  
Solvent Density

Molecular dynamics simulation of crystal water with X-ray constraints

1994 ◽  
Vol 52 (S21) ◽  
pp. 109-116 ◽  
Author(s):  
J. Raul Grigera ◽  
Tomas S. Grigera ◽  
Eduardo I. Howard ◽  
Alberto Podjarny
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Crystal Water ◽  
X Ray

Molecular Dynamics simulation of organic materials: Structure, potentials and the MiCMoS computer platform

CrystEngComm ◽  
2022 ◽  
Author(s):  
Angelo Gavezzotti ◽  
Leonardo Lo Presti ◽  
Silvia Rizzato
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Structure Determination ◽  
Organic Materials ◽  
Single Point ◽  
Lattice Energy ◽  
Dynamics Simulation ◽  
Organic Crystals ◽  
X Ray ◽  
Point Lattice

The science of organic crystals and materials has seen in a few decades a spectacular improvement from months to minutes for an X-ray structure determination and from single-point lattice energy...

Replica-exchange molecular dynamics simulation of diffracted X-ray tracking

2007 ◽  
Vol 33 (1-2) ◽  
pp. 97-102 ◽  
Author(s):  
Y. Kawashima ◽  
Y. C. Sasaki ◽  
Y. Sugita ◽  
T. Yoda ◽  
Y. Okamoto
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Replica Exchange ◽  
Replica Exchange Molecular Dynamics ◽  
X Ray
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