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Molecular dynamics

Molecular dynamics and protein frustration analysis of human fused in Sarcoma protein variants in Amyotrophic Lateral Sclerosis type 6: An In Silico approach

L. F. S. Bonet, J. P. Loureiro, G. R. C. Pereira, A. N. R. Da Silva, J. F. De Mesquita

published 29 Sep 2021

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Identifying key determinants and dynamics of SARS-CoV-2/ACE2 tight interaction

Van A. Ngo, Ramesh K. Jha

published 28 Sep 2021

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The influences of electric field intensity and driving force on the slip behaviour of water flow in a nanochannel

Qiwei Liu, Dezheng Wang, Miao Yu, Biao Cong, Xiaopeng Yu

published 22 Sep 2021

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Dabrafenib, idelalisib and nintedanib act as significant allosteric modulator for dengue NS3 protease

R. V. Sriram Uday, Rajdip Misra, Annaram Harika, Sandip Dolui, Achintya Saha, Uttam Pal, V. Ravichandiran, Nakul C. Maiti

published 10 Sep 2021

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Rosetta:MSF:NN: Boosting performance of multi-state computational protein design with a neural network

Julian Nazet, Elmar Lang, Rainer Merkl

published 26 Aug 2021

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Norcycloartocarpin targets Akt and suppresses Akt-dependent survival and epithelial-mesenchymal transition in lung cancer cells

Nongyao Nonpanya, Kittipong Sanookpan, Keerati Joyjamras, Duangdao Wichadakul, Boonchoo Sritularak, Chatchai Chaotham, Pithi Chanvorachote

published 12 Aug 2021

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Finding inhibitors for PCSK9 using computational methods

Rida Zainab, Afshan Kaleem, Michał B. Ponczek, Roheena Abdullah, Mehwish Iqtedar, Daniel C. Hoessli

published 05 Aug 2021

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Prediction of hyaluronic acid target on sucrase-isomaltase (SI) with reverse docking and molecular dynamics simulations for inhibitors binding to SI

Xiao Li, Keqing Qian, Weiwei Han

published 30 Jul 2021

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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, Tikam Chand Dakal, Bhanupriya Dhabhai, Xuan Hong Quan Nguyen, Vinay Bharadwaj Tatipamula

published 30 Jun 2021

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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, Priyanka Maiti, Manish Tripathi, Ashutosh Paliwal, Mahesha Nand, Priyanka Sharma, Mukesh Samant, Veena Pande, Subhash Chandra

published 14 Jun 2021

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

Siti Nor Hasmah Ishak, Nor Hafizah Ahmad Kamarudin, Mohd Shukuri Mohamad Ali, Adam Thean Chor Leow, Fairolniza Mohd Shariff, Raja Noor Zaliha Raja Abd Rahman

published 01 Jun 2021

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

Ömür Baysal, Naeem Abdul Ghafoor, Ragıp Soner Silme, Alexander N. Ignatov, Volha Kniazeva

published 27 May 2021

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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

published 18 May 2021

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