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Computational chemistry

Water permeation through the internal water pathway in activated GPCR rhodopsin

Katsufumi Tomobe, Eiji Yamamoto, Kholmirzo Kholmurodov, Kenji Yasuoka

A Sequence in the loop domain of hepatitis C virus E2 protein identified in silico as crucial for the selective binding to human CD81

Chun-Chun Chang, Hao-Jen Hsu, [ ... ], Je-Wen Liou

A prion-like mechanism for the propagated misfolding of SOD1 from in silico modeling of solvated near-native conformers

Eamonn F. Healy

EDTA aggregates induce SYPRO orange-based fluorescence in thermal shift assay

Tobias Kroeger, Benedikt Frieg, [ ... ], Holger Gohlke

Computational study of aggregation mechanism in human lysozyme[D67H]

Dharmeshkumar Patel, Serdar Kuyucak

Tyrosinase inhibitory activity, molecular docking studies and antioxidant potential of chemotypes of Lippia origanoides (Verbenaceae) essential oils

Alessandra P. da Silva, Natália de F. Silva, [ ... ], Joyce Kelly R. da Silva

Idiosyncratic recognition of UUG/UUA codons by modified nucleoside 5-taurinomethyluridine, τm⁵U present at ‘wobble’ position in anticodon loop of tRNA^Leu: A molecular modeling approach

Asmita S. Kamble, Prayagraj M. Fandilolu, Susmit B. Sambhare, Kailas D. Sonawane

The influence of cell membrane and SNAP25 linker loop on the dynamics and unzipping of SNARE complex

Yi Shi, Yong Zhang, Jizhong Lou

Spectrophotometric and molecular modelling studies on in vitro interaction of tyrosine kinase inhibitor linifanib with bovine serum albumin

Tanveer A. Wani, Ahmed H. Bakheit, [ ... ], Ibrahim A. Darwish

Structure based comprehensive modelling, spatial fingerprints mapping and ADME screening of curcumin analogues as novel ALR2 inhibitors

Sant Kumar Verma, Suresh Thareja

In silico design of the first DNA-independent mechanism-based inhibitor of mammalian DNA methyltransferase Dnmt1

Vedran Miletić, Ivica Odorčić, Patrik Nikolić, Željko M. Svedružić

Transient helicity in intrinsically disordered Axin-1 studied by NMR spectroscopy and molecular dynamics simulations

Rainer Bomblies, Manuel Patrick Luitz, [ ... ], Martin Zacharias

Towards a critical evaluation of an empirical and volume-based solvation function for ligand docking

Heloisa S. Muniz, Alessandro S. Nascimento

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