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Computational chemistry

RETRACTED: Molecular docking and dynamics simulation study of bioactive compounds from Ficus carica L. with important anticancer drug targets

Arun Bahadur Gurung, Mohammad Ajmal Ali, [ ... ], Khalid Mashay Al-Anazi

Cleroda-4(18),13-dien-15,16-olide as novel xanthine oxidase inhibitors: An integrated in silico and in vitro study

Ha Thi Nguyen, Thien-Y Vu, [ ... ], Vinay Bharadwaj Tatipamula

Antimicrobial activity of methanolic extracts of Vernonia cinerea against Xanthomonas oryzae and identification of their compounds using in silico techniques

Tushar Joshi, Satish Chandra Pandey, [ ... ], Subhash Chandra

Network pharmacology and molecular docking study on the mechanism of colorectal cancer treatment using Xiao-Chai-Hu-Tang

Jingyun Jin, Bin Chen, [ ... ], Yun Dong

Structure elucidation and docking analysis of 5M mutant of T1 lipase Geobacillus zalihae

Siti Nor Hasmah Ishak, Nor Hafizah Ahmad Kamarudin, [ ... ], Raja Noor Zaliha Raja Abd Rahman

Molecular dynamics analysis of N-acetyl-D-glucosamine against specific SARS-CoV-2’s pathogenicity factors

Ömür Baysal, Naeem Abdul Ghafoor, [ ... ], Volha Kniazeva

Computational designing of a peptide that potentially blocks the entry of SARS-CoV, SARS-CoV-2 and MERS-CoV

Priya V. K., Satish Prasad Rath, Parvin Abraham

Transport of Alzheimer’s associated amyloid-β catalyzed by P-glycoprotein

James W. McCormick, Lauren A. McCormick, [ ... ], John G. Wise

PharmaNet: Pharmaceutical discovery with deep recurrent neural networks

Paola Ruiz Puentes, Natalia Valderrama, [ ... ], Pablo Arbeláez

Observing spontaneous, accelerated substrate binding in molecular dynamics simulations of glutamate transporters

Jiali Wang, Peifan Li, Xiaozhen Yu, Christof Grewer

Anisotropic shock responses of nanoporous Al by molecular dynamics simulations

Xia Tian, Kaipeng Ma, [ ... ], Meizhen Xiang

Molecular dynamics study on characteristics of reflection and condensation molecules at vapor–liquid equilibrium state

Hirofumi Tabe, Kazumichi Kobayashi, Hiroyuki Fujii, Masao Watanabe

A convenient approach to synthesize substituted 5-Arylidene-3-m-tolyl thiazolidine-2, 4-diones by using morpholine as a catalyst and its theoretical study

Khorshada Jahan, Kaif Rashid Khan, [ ... ], Ershad Halim

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