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Volume 17; Issue 2
Main
Journal of Molecular Modeling
Volume 17; Issue 2
Journal of Molecular Modeling
Volume 17; Issue 2
1
Homology modeling, molecular dynamic simulation and docking studies of cyclin dependent kinase 1
Lei Zhang
,
Huawei Zhu
,
Qiang Wang
,
Hao Fang
,
Wenfang Xu
,
Minyong Li
Journal:
Journal of Molecular Modeling
Year:
2011
Language:
english
File:
PDF, 1.76 MB
Your tags:
english, 2011
2
Virtual screening of specific chemical compounds by exploringE.coliNAD+-dependent DNA ligase as a target for antibacterial drug discovery
Bashir Akhlaq Akhoon
,
Shishir K Gupta
,
Gagan Dhaliwal
,
Mugdha Srivastava
,
Shailendra K Gupta
Journal:
Journal of Molecular Modeling
Year:
2011
Language:
english
File:
PDF, 468 KB
Your tags:
english, 2011
3
3D QSAR pharmacophore model based on diverse IKKβinhibitors
Shanthi Nagarajan
,
Asif Ahmed
,
Hyunah Choo
,
Yong Seo Cho
,
Kwang-Seok Oh
,
Byung Ho Lee
,
Kye Jung Shin
,
Ae Nim Pae
Journal:
Journal of Molecular Modeling
Year:
2011
Language:
english
File:
PDF, 562 KB
Your tags:
english, 2011
4
Interaction between alkaline earth cations and oxo-ligands. DFT study of the affinity of the Ca2+cation for carbonyl ligands
Leonardo Moreira da Costa
,
José Walkimar de Mesquita Carneiro
,
Gilberto Alves Romeiro
,
Lilian Weitzel Coelho Paes
Journal:
Journal of Molecular Modeling
Year:
2011
Language:
english
File:
PDF, 179 KB
Your tags:
english, 2011
5
Density functional theory study on (LiNH2)n(n = 1–5) clusters
Su-Qin Zhou
,
Su-Min Zhou
,
Tao Hu
,
Xue-Hai Ju
Journal:
Journal of Molecular Modeling
Year:
2011
Language:
english
File:
PDF, 245 KB
Your tags:
english, 2011
6
Insight into residues involved in the structure and function of the breast cancer associated protein human gamma synuclein
Panneerselvam Manivel
,
Jayaraman Muthukumaran
,
Muthu Kannan
,
Ramadas Krishna
Journal:
Journal of Molecular Modeling
Year:
2011
Language:
english
File:
PDF, 965 KB
Your tags:
english, 2011
7
The studies on the aromaticity of fullerenes and their holmium endohedral compounds
Bisheng Tan
,
Rufang Peng
,
Hongbo Li
,
Bing Wang
,
Bo Jin
,
Shijin Chu
,
Xinping Long
Journal:
Journal of Molecular Modeling
Year:
2011
Language:
english
File:
PDF, 206 KB
Your tags:
english, 2011
8
A force field for dynamic Cu-BTC metal-organic framework
Lei Zhao
,
Qingyuan Yang
,
Qintian Ma
,
Chongli Zhong
,
Jianguo Mi
,
Dahuan Liu
Journal:
Journal of Molecular Modeling
Year:
2011
Language:
english
File:
PDF, 314 KB
Your tags:
english, 2011
9
Electronic properties of neuroleptics: ionization energies of benzodiazepines
Salvatore Millefiori
,
Andrea Alparone
Journal:
Journal of Molecular Modeling
Year:
2011
Language:
english
File:
PDF, 511 KB
Your tags:
english, 2011
10
The effect of calciums on molecular motions of proteinase K
Shu-Qun Liu
,
Yan Tao
,
Zhao-Hui Meng
,
Yun-Xin Fu
,
Ke-Qin Zhang
Journal:
Journal of Molecular Modeling
Year:
2011
Language:
english
File:
PDF, 607 KB
Your tags:
english, 2011
11
A physical model for PDZ-domain/peptide interactions
Kristian Kaufmann
,
Nicole Shen
,
Laura Mizoue
,
Jens Meiler
Journal:
Journal of Molecular Modeling
Year:
2011
Language:
english
File:
PDF, 413 KB
Your tags:
english, 2011
12
The binding modes and binding affinities of artemisinin derivatives withPlasmodium falciparumCa2+-ATPase (PfATP6)
Pradeep Kumar Naik
,
Mani Srivastava
,
Prasad Bajaj
,
Sankalp Jain
,
Abhishek Dubey
,
Piyush Ranjan
,
Rishay Kumar
,
Harvinder Singh
Journal:
Journal of Molecular Modeling
Year:
2011
Language:
english
File:
PDF, 816 KB
Your tags:
english, 2011
13
Molecular modeling studies of Fatty acyl-CoA synthetase (FadD13) fromMycobacterium tuberculosis—a potential target for the development of antitubercular drugs
Nidhi Jatana
,
Sarvesh Jangid
,
Garima Khare
,
Anil K. Tyagi
,
Narayanan Latha
Journal:
Journal of Molecular Modeling
Year:
2011
Language:
english
File:
PDF, 1.52 MB
Your tags:
english, 2011
14
Docking study and binding free energy calculation of poly (ADP-ribose) polymerase inhibitors
Kazuki Ohno
,
Takashi Mitsui
,
Yoshiaki Tanida
,
Azuma Matsuura
,
Hideaki Fujitani
,
Tatsuya Niimi
,
Masaya Orita
Journal:
Journal of Molecular Modeling
Year:
2011
Language:
english
File:
PDF, 227 KB
Your tags:
english, 2011
15
Aqueous solubility of a diatomic molecule as a function of its size & electronegativity difference
Kamal I. Al-Malah
Journal:
Journal of Molecular Modeling
Year:
2011
Language:
english
File:
PDF, 379 KB
Your tags:
english, 2011
16
QSAR, DFT and quantum chemical studies on the inhibition potentials of some carbozones for the corrosion of mild steel in HCl
Nnabuk O. Eddy
,
Benedict I. Ita
Journal:
Journal of Molecular Modeling
Year:
2011
Language:
english
File:
PDF, 485 KB
Your tags:
english, 2011
17
Analysis of structural water and CH···π interactions in HIV-1 protease and PTP1B complexes using a hydrogen bond prediction tool, HBPredicT
Joshy P. Yesudas
,
Fareed Bhasha Sayyed
,
Cherumuttathu H. Suresh
Journal:
Journal of Molecular Modeling
Year:
2011
Language:
english
File:
PDF, 595 KB
Your tags:
english, 2011
18
The effect of Li+on GSK-3 inhibition: Molecular dynamics simulation
Hao Sun
,
Yong-jun Jiang
,
Qing-sen Yu
,
Cheng-cai Luo
,
Jian-wei Zou
Journal:
Journal of Molecular Modeling
Year:
2011
Language:
english
File:
PDF, 323 KB
Your tags:
english, 2011
19
Identification of folding preferences of cleavage junctions of HIV-1 precursor proteins for regulation of cleavability
Hirotaka Ode
,
Masaru Yokoyama
,
Tadahito Kanda
,
Hironori Sato
Journal:
Journal of Molecular Modeling
Year:
2011
Language:
english
File:
PDF, 529 KB
Your tags:
english, 2011
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