Substrate-enzyme interactions and catalytic mechanism in phospholipase C: A molecular modeling study using the GRID program

A Molecular Modeling Study of the Catalytic Mechanism of Haloalkane Dehalogenase. 2. Quantum Chemical Study of Complete Reaction Mechanism

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci970290b ◽

1998 ◽

Vol 38 (4) ◽

pp. 736-741 ◽

Cited By ~ 20

Author(s):

Michal Kutý ◽

Jiří Damborský ◽

Martin Prokop ◽

Jaroslav Koča

Keyword(s):

Reaction Mechanism ◽

Molecular Modeling ◽

Quantum Chemical ◽

Catalytic Mechanism ◽

Quantum Chemical Study ◽

Chemical Study ◽

Haloalkane Dehalogenase ◽

Complete Reaction ◽

ChemInform Abstract: A Molecular Modeling Study of the Catalytic Mechanism of Haloalkane Dehalogenase. Part 2. Quantum Chemical Study of Complete Reaction Mechanism.

ChemInform ◽

10.1002/chin.199846281 ◽

2010 ◽

Vol 29 (46) ◽

pp. no-no

Author(s):

M. KUTY ◽

J. DAMBORSKY ◽

M. PROKOP ◽

J. KOCA

Keyword(s):

Reaction Mechanism ◽

Molecular Modeling ◽

Quantum Chemical ◽

Catalytic Mechanism ◽

Quantum Chemical Study ◽

Chemical Study ◽

Haloalkane Dehalogenase ◽

Complete Reaction ◽

A Molecular Modeling Study of the Catalytic Mechanism of Haloalkane Dehalogenase: 1. Quantum Chemical Study of the First Reaction Step

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci960483j ◽

1997 ◽

Vol 37 (3) ◽

pp. 562-568 ◽

Cited By ~ 31

Author(s):

Jiří Damborský ◽

Michal Kutý ◽

Miroslav Němec ◽

Jaroslav Koča

Keyword(s):

Molecular Modeling ◽

Quantum Chemical ◽

Catalytic Mechanism ◽

Quantum Chemical Study ◽

Chemical Study ◽

Haloalkane Dehalogenase ◽

Reaction Step ◽

Application of Molecular Modeling Study in Discovery of Various Types of Novel Lead Compounds

SSRN Electronic Journal ◽

10.2139/ssrn.3576518 ◽

2020 ◽

Author(s):

Ankita Agarwal ◽

Rakesh Kumar

Keyword(s):

Molecular Modeling ◽

Lead Compounds ◽

Design of Some New Potent Beta-secretase Inhibitors Based on QSAR and Molecular Modeling Study on a Series of Hydroxyethylamine Derivatives

Letters in Drug Design & Discovery ◽

10.2174/1570180811310030009 ◽

2013 ◽

Vol 10 (3) ◽

pp. 253-265

Author(s):

YashShree Pandey ◽

Satya Prakash Gupta

Keyword(s):

Molecular Modeling ◽

Beta Secretase ◽

Molecular modeling study, synthesis and biological evaluation of combretastatin A-4 analogues as anticancer agents and tubulin inhibitors

MedChemComm ◽

10.1039/c7md00416h ◽

2018 ◽

Vol 9 (2) ◽

pp. 316-327 ◽

Cited By ~ 2

Author(s):

Yang Ping Quan ◽

Li Ping Cheng ◽

Tian Chi Wang ◽

Wan Pang ◽

Fan Hong Wu ◽

...

Keyword(s):

Molecular Modeling ◽

Anticancer Agents ◽

Hepg2 Cells ◽

Binding Mode ◽

Biological Evaluation ◽

Tubulin Inhibitors ◽

Synthesis And Biological Evaluation ◽

Compound 13a, more effective than CA-4 against HepG2 cells and tubulin, and the proposed binding mode for 13a.

Design, microwave assisted synthesis, and molecular modeling study of some new 1,3,4-thiadiazole derivatives as potent anticancer agents and potential VEGFR-2 inhibitors

Bioorganic Chemistry ◽

10.1016/j.bioorg.2021.104923 ◽

2021 ◽

Vol 112 ◽

pp. 104923

Author(s):

Saad R. Atta-Allah ◽

Asmaa M. AboulMagd ◽

Paula S. Farag

Keyword(s):

Molecular Modeling ◽

Anticancer Agents ◽

Microwave Assisted Synthesis ◽

Microwave Assisted ◽

Thiadiazole Derivatives ◽

Acute phase α1-acid glycoprotein as a siderophore-capturing component of the human plasma: A molecular modeling study

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2021.107861 ◽

2021 ◽

Vol 105 ◽

pp. 107861

Author(s):

Sergey A. Samsonov ◽

Ferenc Zsila ◽

Martyna Maszota-Zieleniak

Keyword(s):

Molecular Modeling ◽

Human Plasma ◽

Acute Phase ◽

Acid Glycoprotein ◽

Oxazolidine-2-thiones: a molecular modeling study

Tetrahedron Letters ◽

10.1016/j.tetlet.2004.06.090 ◽

2004 ◽

Vol 45 (33) ◽

pp. 6269-6272 ◽

Cited By ~ 12

Author(s):

Neha Gandhi ◽

Brijesh K. Srivastava ◽

Vidya B. Lohray ◽

Braj B. Lohray

Keyword(s):

Molecular Modeling ◽

Copper heterogeneous nucleation on a palygorskitic clay: an XRD, EXAFS and molecular modeling study

Applied Clay Science ◽

10.1016/j.clay.2003.09.002 ◽

2004 ◽

Vol 25 (1-2) ◽

pp. 103-110 ◽

Cited By ~ 22

Author(s):

R Alvarez-Puebla

Keyword(s):

Molecular Modeling ◽

Heterogeneous Nucleation ◽