Search Result "molecular orbital."


GAMESS As a Free Quantum-Mechanical Platform for Drug Research

Journal: Current Topics in Medicinal Chemistry
Volume: 12 Issue: 18 Year: 2012 Page: 2013-2033
Author(s): Yuri Alexeev,Michael P. Mazanetz,Osamu Ichihara,Dmitri G. Fedorov

Catalytic Effect of Organoaluminium Chloride Reagents on the Dienophilic Reactivity of Indolizine and 2-Phosphaindolizine towards [2+4] Cycloaddition: A DFT Investigation

Journal: Current Catalysis
Volume: 1 Issue: 2 Year: 2012 Page: 93-99
Author(s): Neelima Gupta,Rajendra K. Jangid,Raj K. Bansal,Moritz von Hopffgarten

Structure-Based Analysis of the Molecular Recognitions Between HIV-1 TAR-RNA and Transcription Factor Nuclear Factor-kappaB (NFkB)

Journal: Current Topics in Medicinal Chemistry
Volume: 12 Issue: 8 Year: 2012 Page: 814-827
Author(s): Mahmud Tareq Hassan Khan,Carlo Mischiati,Arjumand Ather,Tatsuya Ohyama,Kenichi Dedachi,Monica Borgatti,Noriyuki Kurita,Roberto Gambari

Synthesis, Separation, and Molecular Structures of Endohedral Fullerenes

Journal: Current Organic Chemistry
Volume: 16 Issue: 9 Year: 2012 Page: 1079-1094
Author(s): Shangfeng Yang

Mechanical Properties of Graphene Nanobuds: A Molecular Dynamics Study

Journal: Current Nanoscience
Volume: 8 Issue: 1 Year: 2012 Page: 89-96
Author(s): Yongping Zheng, Lanqing Xu, Zheyong Fan, Ning Wei, Yu Lu, Zhigao Huang

QSAR Study of SMMC7721 Inhibitors from Diterpenoids with a Dehydroabietyl Skeleton

Journal: Letters in Drug Design & Discovery
Volume: 9 Issue: 2 Year: 2012 Page: 177-184
Author(s): Xiaoping Rao, Zhanqian Song, Zongde Wang, Yong Wu, Shibin Shang, Ling He, Qin Huang

An In Silico Stereo-electronic Comparison of Conventional Pyridinium Oximes and K-oximes for Organophosphate (OP) Poisoning

Journal: Medicinal Chemistry
Volume: 8 Issue: 2 Year: 2012 Page: 230-245
Author(s): Apurba K. Bhattacharjee, Kamil Kuca, Kamil Musilek, Richard K. Gordon

Drug-Lipid Membrane Interaction Mechanisms Revealed Through Molecular Simulations

Journal: Current Physical Chemistry
Volume: 2 Issue: 4 Year: 2012 Page: 379-400
Author(s): Oana Cramariuc,Tomasz Rog,Ilpo Vattulainen

The Applicability of Molecular Descriptors for Designing an Electrospray Ionization Mass Spectrometry Compatible Library for Drug Discovery

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 15 Issue: 1 Year: 2012 Page: 806-815
Author(s): Jennifer C. Copeland, Levi J. Zehr, Ronald L. Cerny, Robert Powers

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