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Volume 16; Issue 3
Main
Journal of Molecular Modeling
Volume 16; Issue 3
Journal of Molecular Modeling
Volume 16; Issue 3
1
McVol - A program for calculating protein volumes and identifying cavities by a Monte Carlo algorithm
Mirco S. Till
,
G. Matthias Ullmann
Journal:
Journal of Molecular Modeling
Year:
2010
Language:
english
File:
PDF, 325 KB
Your tags:
english, 2010
2
Influence of( { ext{NH - }}{{ ext{S}}^gamma } )bonding interactions on the structure and dynamics of metallothioneins
Núria Romero-Isart
,
Baldo Oliva
,
Milan Vašák
Journal:
Journal of Molecular Modeling
Year:
2010
Language:
english
File:
PDF, 295 KB
Your tags:
english, 2010
3
Mechanistic study of palladium-catalyzed telomerization of 1,3-butadiene with methanol
Chun-Fang Huo
,
Ralf Jackstell
,
Matthias Beller
,
Haijun Jiao
Journal:
Journal of Molecular Modeling
Year:
2010
Language:
english
File:
PDF, 233 KB
Your tags:
english, 2010
4
Quantum chemical studies on substitution effects within silyl group in the silylative coupling of olefins
Adam Kubas
,
Marcin Hoffmann
,
Bogdan Marciniec
Journal:
Journal of Molecular Modeling
Year:
2010
Language:
english
File:
PDF, 242 KB
Your tags:
english, 2010
5
Anticancer activity of nucleoside analogues: A density functional theory based QSAR study
Pubalee Sarmah
,
Ramesh C. Deka
Journal:
Journal of Molecular Modeling
Year:
2010
Language:
english
File:
PDF, 194 KB
Your tags:
english, 2010
6
Insights into drug resistance of mutations D30N and I50V to HIV-1 protease inhibitor TMC-114: Free energy calculation and molecular dynamic simulation
Jianzhong Chen
,
Shaolong Zhang
,
Xinguo Liu
,
Qinggang Zhang
Journal:
Journal of Molecular Modeling
Year:
2010
Language:
english
File:
PDF, 387 KB
Your tags:
english, 2010
7
Molecular interactions between mitochondrial membrane proteins and the C-terminal domain of PB1-F2: an in silico approach
Mohd Danishuddin
,
Shahper N. Khan
,
Asad U. Khan
Journal:
Journal of Molecular Modeling
Year:
2010
Language:
english
File:
PDF, 519 KB
Your tags:
english, 2010
8
Theoretical studies on metal porphyrin halides: geometrical parameters and nonlinear optical responses
Mehdi Asghari-Khiavi
,
Feryal Safinejad
Journal:
Journal of Molecular Modeling
Year:
2010
Language:
english
File:
PDF, 121 KB
Your tags:
english, 2010
9
Molecular dynamics studies of a hexameric purine nucleoside phosphorylase
Fernando Berton Zanchi
,
Rafael Andrade Caceres
,
Rodrigo Guerino Stabeli
,
Walter Filgueira de Azevedo
Journal:
Journal of Molecular Modeling
Year:
2010
Language:
english
File:
PDF, 345 KB
Your tags:
english, 2010
10
Experimental and DFT computational studies on 5-benzyl-4-(3,4-dimethoxyphenethyl)-2H-1,2,4-triazol-3(4H)-one
Hasan Tanak
,
Yavuz Köysal
,
Metin Yavuz
,
Orhan Büyükgüngör
,
Kemal Sancak
Journal:
Journal of Molecular Modeling
Year:
2010
Language:
english
File:
PDF, 612 KB
Your tags:
english, 2010
11
Combined DFT and NBO study on the electronic basis of Si···N-β-donor bond
Bing Yin
,
YuanHe Huang
,
Guo Wang
,
Yang Wang
Journal:
Journal of Molecular Modeling
Year:
2010
Language:
english
File:
PDF, 386 KB
Your tags:
english, 2010
12
Simulation of structural and functional properties of mevalonate diphosphate decarboxylase (MVD)
Samantha Weerasinghe
,
Ranil Samantha Dassanayake
Journal:
Journal of Molecular Modeling
Year:
2010
Language:
english
File:
PDF, 962 KB
Your tags:
english, 2010
13
The tri–μ–hydrido–bis[(η5–C5Me5)aluminum(III)] theoretical study, the assets of sandwiched M2H3(M of 13th group elements) stability
Abdeladim Guermoune
,
Al Mokhtar Lamsabhi
,
Driss Cherqaoui
,
Abdellah Jarid
,
Hafid Anane
,
Gabriel Merino
Journal:
Journal of Molecular Modeling
Year:
2010
Language:
english
File:
PDF, 515 KB
Your tags:
english, 2010
14
Dockingstudies on a refined human β2adrenoceptor model yield theoretical affinity values in function with experimental values for R-ligands, but not for S-antagonists
Marvin A. Soriano-Ursúa
,
José G. Trujillo-Ferrara
,
Jesús Álvarez-Cedillo
,
José Correa-Basurto
Journal:
Journal of Molecular Modeling
Year:
2010
Language:
english
File:
PDF, 486 KB
Your tags:
english, 2010
15
Theoretical investigation of CdSe clusters: influence of solvent and ligand on nanocrystals
Shuhong Xu
,
Chunlei Wang
,
Yiping Cui
Journal:
Journal of Molecular Modeling
Year:
2010
Language:
english
File:
PDF, 259 KB
Your tags:
english, 2010
16
Homology modeling and atomic level binding study ofLeishmaniaMAPK with inhibitors
Mahendra Awale
,
Vivek Kumar
,
Parameswaran Saravanan
,
C. Gopi Mohan
Journal:
Journal of Molecular Modeling
Year:
2010
Language:
english
File:
PDF, 566 KB
Your tags:
english, 2010
17
Phosphane-stabilized gold clusters: investigation of the stability of [Au13(PMe2Ph)10Cl2]3+
Jia Li
,
Shu-Guang Wang
Journal:
Journal of Molecular Modeling
Year:
2010
Language:
english
File:
PDF, 248 KB
Your tags:
english, 2010
18
Neighboring group stabilization by σ-holes
Richard A. J. O’Hair
,
Craig M. Williams
,
Timothy Clark
Journal:
Journal of Molecular Modeling
Year:
2010
Language:
english
File:
PDF, 271 KB
Your tags:
english, 2010
19
Computational and QSAR study of the alkylnaphthyl ketones adsorption on silver-ion stationary phase
Igor A. Levandovskiy
,
Tatyana E. Shubina
,
Andrey A. Fokin
Journal:
Journal of Molecular Modeling
Year:
2010
Language:
english
File:
PDF, 262 KB
Your tags:
english, 2010
20
Molecular orbital evaluation of charge flow dynamics in natural pigments based photosensitizers
Thekinneydath Rajan Heera
,
Louis Cindrella
Journal:
Journal of Molecular Modeling
Year:
2010
Language:
english
File:
PDF, 368 KB
Your tags:
english, 2010
21
Trm13p, the tRNA:Xm4 modification enzyme fromSaccharomyces cerevisiaeis a member of the Rossmann-fold MTase superfamily: prediction of structure and active site
Karolina L. Tkaczuk
Journal:
Journal of Molecular Modeling
Year:
2010
Language:
english
File:
PDF, 608 KB
Your tags:
english, 2010
22
Polarizability rescaling and atom-based Thole scaling in the CHARMM Drude polarizable force field for ethers
Christopher M. Baker
,
Alexander D. MacKerell
Journal:
Journal of Molecular Modeling
Year:
2010
Language:
english
File:
PDF, 182 KB
Your tags:
english, 2010
23
A B3LYP and MP2 theoretical investigation into host-guest interaction between calix[4]arene and Li+or Na+
Duan-lin Cao
,
Fu-de Ren
,
Ya-qing Feng
,
Sheng-nan Liu
,
Shu-sen Chen
Journal:
Journal of Molecular Modeling
Year:
2010
Language:
english
File:
PDF, 369 KB
Your tags:
english, 2010
24
Experimental and quantum chemical calculational studies on 2-[(4-Fluorophenylimino)methyl]-3,5-dimethoxyphenol
Hasan Tanak
,
Ayşen Ağar
,
Metin Yavuz
Journal:
Journal of Molecular Modeling
Year:
2010
Language:
english
File:
PDF, 394 KB
Your tags:
english, 2010
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