Structure, Dynamics and Solvation of HIV-1 Protease/Saquinavir Complex in Aqueous Solution and Their Contributions to Drug Resistance: Molecular Dynamic Simulations.

ChemInform ◽  
2005 ◽  
Vol 36 (22) ◽  
Author(s):  
Kitiyaporn Wittayanarakul ◽  
Ornjira Aruksakunwong ◽  
Pornthep Sompornpisut ◽  
Vannajan Sanghiran-Lee ◽  
Vudhichai Parasuk ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Drug Resistance ◽  
Molecular Dynamic ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Structure Dynamics ◽  
Hiv 1

Structure, Dynamics and Solvation of HIV-1 Protease/Saquinavir Complex in Aqueous Solution and Their Contributions to Drug Resistance:  Molecular Dynamic Simulations

2005 ◽  
Vol 45 (2) ◽  
pp. 300-308 ◽  
Author(s):  
Kitiyaporn Wittayanarakul ◽  
Ornjira Aruksakunwong ◽  
Pornthep Sompornpisut ◽  
Vannajan Sanghiran-Lee ◽  
Vudhichai Parasuk ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Drug Resistance ◽  
Molecular Dynamic ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Structure Dynamics ◽  
Hiv 1

Molecular dynamic simulations of interactions between LDH and NO3− intercalates in aqueous solution

2008 ◽  
Vol 69 (5-6) ◽  
pp. 1044-1047 ◽  
Author(s):  
Pierre Tran ◽  
S. Smith ◽  
Hong Zhang ◽  
Zhi P. Xu ◽  
Yunyi Wong ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Molecular Dynamic ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations

scholarly journals Molecular dynamic simulations to investigate the structural impact of known drug resistance mutations on HIV-1C Integrase-Dolutegravir binding

PLoS ONE ◽  
2020 ◽  
Vol 15 (5) ◽  
pp. e0223464 ◽  
Author(s):  
Rumbidzai Chitongo ◽  
Adetayo Emmanuel Obasa ◽  
Sello Given Mikasi ◽  
Graeme Brendon Jacobs ◽  
Ruben Cloete
Keyword(s):  
Drug Resistance ◽  
Molecular Dynamic ◽  
Molecular Dynamic Simulations ◽  
Resistance Mutations ◽  
Dynamic Simulations ◽  
Drug Resistance Mutations ◽  
Structural Impact

scholarly journals Insights into the drug resistance induced by the BaDHPS mutations: molecular dynamic simulations and MM/GBSA studies

2013 ◽  
Vol 31 (10) ◽  
pp. 1127-1136 ◽  
Author(s):  
Wen-Ting Chu ◽  
Ji-Long Zhang ◽  
Qing-Chuan Zheng ◽  
Lin Chen ◽  
Qiao Xue ◽  
...  
Keyword(s):  
Drug Resistance ◽  
Molecular Dynamic ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations

First-Principles Analysis of Dissociative Absorption of HF Molecule at SiC Surface Step Edge

2012 ◽  
Vol 717-720 ◽  
pp. 581-584 ◽  
Author(s):  
Kouji Inagaki ◽  
Bui Van Pho ◽  
Kazuto Yamauchi ◽  
Yoshitada Morikawa
Keyword(s):  
Aqueous Solution ◽  
Molecular Dynamic ◽  
Hydrogen Fluoride ◽  
First Principles ◽  
Step Edge ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Surface Step ◽  
Barrier Heights ◽  
Initial Stage

It has been reported that SiC surface can be etched off in a concentrated aqueous solution of hydrogen fluoride with making contacts with Pt plate catalyst, named Catalyst-referred Etching (CARE) [1]. In this report, we present first-principles molecular-dynamic simulations on the initial stage of the etching process. Reaction barrier heights of dissociative absorption reactions of hydrogen fluoride molecule breaking into back-bonds at step edge of 3C-SiC(111) are analyzed.

scholarly journals Insights into Saquinavir Resistance in the G48V HIV-1 Protease: Quantum Calculations and Molecular Dynamic Simulations

2005 ◽  
Vol 88 (2) ◽  
pp. 867-879 ◽  
Author(s):  
Kitiyaporn Wittayanarakul ◽  
Ornjira Aruksakunwong ◽  
Suwipa Saen-oon ◽  
Wasun Chantratita ◽  
Vudhichai Parasuk ◽  
...  
Keyword(s):  
Molecular Dynamic ◽  
Molecular Dynamic Simulations ◽  
Quantum Calculations ◽  
Dynamic Simulations ◽  
Hiv 1

Molecular dynamic simulations of the core–shell microsphere of nanosilica grafted by acrylamide acrylic acid copolymer PAMAA: study of its microstructure and interaction between microsphere and additives

2016 ◽  
Vol 40 (6) ◽  
pp. 5143-5151 ◽  
Author(s):  
Shanshan Dai ◽  
Jinghan Zhang ◽  
Tailiang Zhang ◽  
Zhiyu Huang ◽  
Hongping Quan ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Acrylic Acid ◽  
Molecular Dynamic ◽  
Core Shell ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Remarkable Effect ◽  
The Core ◽  
Acid Copolymer ◽  
Acrylic Acid Copolymer

Different additives have a remarkable effect on the microstructure of microsphere in aqueous solution.

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