Different Weak C−H···O Contacts inN-Methylacetamide-Water System:  Molecular Dynamics Simulations and NMR Experimental Study

2004 ◽  
Vol 108 (33) ◽  
pp. 12596-12601 ◽  
Author(s):  
Rong Zhang ◽  
Haoran Li ◽  
Yi Lei ◽  
Shijun Han
Keyword(s):  
Molecular Dynamics ◽  
Experimental Study ◽  
Molecular Dynamics Simulations ◽  
Water System ◽  
Dynamics Simulations

A study on the structural features of SELK, an over-expressed protein in hepatocellular carcinoma, by molecular dynamics simulations in a lipid–water system

2016 ◽  
Vol 12 (10) ◽  
pp. 3209-3222 ◽  
Author(s):  
Andrea Polo ◽  
Stefano Guariniello ◽  
Giovanni Colonna ◽  
Gennaro Ciliberto ◽  
Susan Costantini
Keyword(s):  
Hepatocellular Carcinoma ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Conformational Dynamics ◽  
Water System ◽  
Structural Features ◽  
System P ◽  
Dynamics Simulations

Terminal regions in SELK present different conformational dynamics being coupled complicatedly through the membrane.

Protein-polyelectrolyte complexes: Molecular dynamics simulations and experimental study

Polymer ◽  
2017 ◽  
Vol 113 ◽  
pp. 39-45 ◽  
Author(s):  
Alina A. Sofronova ◽  
Diana B. Evstafyeva ◽  
Vladimir A. Izumrudov ◽  
Vladimir I. Muronetz ◽  
Pavel I. Semenyuk
Keyword(s):  
Molecular Dynamics ◽  
Experimental Study ◽  
Molecular Dynamics Simulations ◽  
Polyelectrolyte Complexes ◽  
Dynamics Simulations

scholarly journals Reactivity of the Ti–Al system: Experimental study and molecular dynamics simulations

2020 ◽  
Vol 127 (14) ◽  
pp. 145304 ◽  
Author(s):  
Q. Bizot ◽  
O. Politano ◽  
A. A. Nepapushev ◽  
S. G. Vadchenko ◽  
A. S. Rogachev ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Experimental Study ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

Interaction of glycine, lysine, proline and histidine with dipalmitoylphosphatidylcholine lipid bilayers: a theoretical and experimental study

RSC Advances ◽  
2015 ◽  
Vol 5 (54) ◽  
pp. 43537-43546 ◽  
Author(s):  
Rodolfo D. Porasso ◽  
Norma M. Ale ◽  
Facundo Ciocco Aloia ◽  
Diego Masone ◽  
Mario G. Del Pópolo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Experimental Study ◽  
Molecular Dynamics Simulations ◽  
Lipid Bilayers ◽  
Dppc Bilayer ◽  
Dynamics Simulations

The interaction of unblocked glycine, lysine, proline and histidine with a DPPC bilayer was assessed using extensive atomistic molecular dynamics simulations.

scholarly journals A Parallelization Scheme for New DPD-B Thermostats

2013 ◽  
Vol 2013 ◽  
pp. 1-6
Author(s):  
S. A. Moga ◽  
G. Dragoi ◽  
A. Hadar ◽  
N. Goga
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Execution Time ◽  
Water System ◽  
Coarse Grained ◽  
Running Time ◽  
Dynamics Simulations

This paper presents the MPI parallelization of a new algorithm—DPD-B thermostat—for molecular dynamics simulations. The presented results are using Martini Coarse Grained Water System. It should be taken into account that molecular dynamics simulations are time consuming. In some cases the running time varies from days to weeks and even months. Therefore, parallelization is one solution for reducing the execution time. The paper describes the new algorithm, the main characteristics of the MPI parallelization of the new algorithm, and the simulation performances.

Supercharged Polyplexes: Full-Atom Molecular Dynamics Simulations and Experimental Study

2018 ◽  
Vol 51 (14) ◽  
pp. 5450-5459 ◽  
Author(s):  
Pavel I. Semenyuk ◽  
Marina V. Zhiryakova ◽  
Vladimir A. Izumrudov
Keyword(s):  
Molecular Dynamics ◽  
Experimental Study ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations
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