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Volume 41; Issue 7
Main
Molecular Simulation
Volume 41; Issue 7
Molecular Simulation
Volume 41; Issue 7
1
Quantum chemical topological analysis of hydrogen bonding in HX…HX and CH 3 X…HX dimers (X = Br, Cl, F)
Cormanich, Rodrigo A.
,
Santiago, Régis T.
,
La Porta, Felipe A.
,
Freitas, Matheus P.
,
Rittner, Roberto
,
da Cunha, Elaine F.F.
,
Andres, Juan
,
Longo, Elson
,
Ramalho, Teodorico C.
Journal:
Molecular Simulation
Year:
2015
Language:
english
File:
PDF, 373 KB
Your tags:
english, 2015
2
Hydrogen bonding in stereoregular poly(methyl methacrylate)/poly(vinyl chloride) blends as studied by molecular dynamics simulations
Wu, Chaofu
Journal:
Molecular Simulation
Year:
2015
Language:
english
File:
PDF, 276 KB
Your tags:
english, 2015
3
Role of the electrostatic energy between the photo-products and ionic groups on the photoinduced electron transfer rates from aromatic amino acids to the excited flavin in five single-point substitution isoforms of the charged amino acid residue-13 in the FMN-binding protein
Nunthaboot, Nadtanet
,
Lugsanangarm, Kiattisak
,
Nueangaudom, Arthit
,
Pianwanit, Somsak
,
Kokpol, Sirirat
,
Tanaka, Fumio
Journal:
Molecular Simulation
Year:
2015
Language:
english
File:
PDF, 8.21 MB
Your tags:
english, 2015
4
Ab initio DFT study of structural and mechanical properties of methane and carbon dioxide hydrates
Jendi, Zeina M.
,
Rey, Alejandro D.
,
Servio, Phillip
Journal:
Molecular Simulation
Year:
2015
Language:
english
File:
PDF, 214 KB
Your tags:
english, 2015
5
Binding affinity between AhR and exogenous/endogenous ligands: molecular simulations and biological experiment
Miyagi, Satoshi
,
Murata, Kyoshiro
,
Sashino, Kazuya
,
Sawamura, Satoshi
,
Uruno, Saeko
,
Yoshimura, Seiko
,
Akahoshi, Eiichi
,
Ishihara-Sugano, Mitsuko
,
Itoh, Satoshi
,
Kurita, Noriyuki
Journal:
Molecular Simulation
Year:
2015
Language:
english
File:
PDF, 510 KB
Your tags:
english, 2015
6
Homology modelling and molecular dynamics simulations of a protein serine/threonine phosphatase stp1 in Staphylococcus aureus N315: a potential drug target
Jain, Chakresh Kumar
,
Gupta, Money
,
Prasad, Yamuna
,
Wadhwa, Gulshan
,
Sharma, Sanjeev Kumar
Journal:
Molecular Simulation
Year:
2015
Language:
english
File:
PDF, 749 KB
Your tags:
english, 2015
7
The effect of nanoparticle size on endocytosis dynamics depends on membrane–nanoparticle interaction
Gao, Xinli
,
Dong, Junjun
,
Zhang, Xianren
Journal:
Molecular Simulation
Year:
2015
Language:
english
File:
PDF, 611 KB
Your tags:
english, 2015
8
Predicting sites of cytochrome P450-mediated hydroxylation applied to CYP3A4 and hexabromocyclododecane
Scharkoi, Olga
,
Becker, Roland
,
Esslinger, Susanne
,
Weber, Marcus
,
Nehls, Irene
Journal:
Molecular Simulation
Year:
2015
Language:
english
File:
PDF, 280 KB
Your tags:
english, 2015
9
Analysis of energy and friction coefficient fluctuations of a Lennard-Jones liquid coupled to the Nosé–Hoover thermostat
Valenzuela, G.E.
,
Saavedra, J.H.
,
Rozas, R.E.
,
Toledo, P.G.
Journal:
Molecular Simulation
Year:
2015
Language:
english
File:
PDF, 2.95 MB
Your tags:
english, 2015
10
Long time molecular dynamic simulation on the agonist binding and activation of the β 2 -adrenergic receptor
Zhang, Rui
,
Ming, Yongfei
,
Liu, Yongjun
Journal:
Molecular Simulation
Year:
2015
Language:
english
File:
PDF, 700 KB
Your tags:
english, 2015
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