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Computational chemistry

The mechanism of complex formation between calmodulin and voltage gated calcium channels revealed by molecular dynamics

Shivani Yaduvanshi, Rya Ero, Veerendra Kumar

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, [ ... ], J. F. De Mesquita

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

Van A. Ngo, Ramesh K. Jha

Fused ring effect on optical nonlinearity and structure property relationship of anthracenyl chalcone based push-pull chromophores

Dian Alwani Zainuri, Mundzir Abdullah, [ ... ], Ibrahim Abdul Razak

Network pharmacology and molecular docking reveal the effective substances and active mechanisms of Dalbergia Odoriferain protecting against ischemic stroke

Kedi Liu, Xingru Tao, [ ... ], Miaomiao Xi

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

Qiwei Liu, Dezheng Wang, [ ... ], Xiaopeng Yu

Phylogenetic analyses, protein modeling and active site prediction of two pathogenesis related (PR2 and PR3) genes from bread wheat

Muhammad Numan, Shazia Anwer Bukhari, [ ... ], Bushra Sadia

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

R. V. Sriram Uday, Rajdip Misra, [ ... ], Nakul C. Maiti

A novel angiotensin I-converting enzyme inhibitory peptide derived from the trypsin hydrolysates of salmon bone proteins

Thanakrit Kaewsahnguan, Sajee Noitang, [ ... ], Aphichart Karnchanatat

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

Julian Nazet, Elmar Lang, Rainer Merkl

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

Nongyao Nonpanya, Kittipong Sanookpan, [ ... ], Pithi Chanvorachote

Finding inhibitors for PCSK9 using computational methods

Rida Zainab, Afshan Kaleem, [ ... ], Daniel C. Hoessli

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

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