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Biochemical simulations

In Silico identification of novel phytochemicals that target SFRP4: An early biomarker of diabesity

Asim Rehman, Shazia Anwer Bukhari, [ ... ], Zunera Chauhdary

Identification of natural antiviral drug candidates against Tilapia Lake Virus: Computational drug design approaches

Md Afsar Ahmed Sumon, Amer H. Asseri, [ ... ], Christopher L. Brown

Lupenone, a wonder chemical obtained from Euphorbia segetalis to boost affinity for the transcriptional factor escalating drought-tolerance in Solanum Lycopersicum: A cutting-edge computational biology approach

Sandip Debnath, Taha Alqahtani, [ ... ], Shopnil Akash

Screening fructosamine-3-kinase (FN3K) inhibitors, a deglycating enzyme of oncogenic Nrf2: Human FN3K homology modelling, docking and molecular dynamics simulations

Narasimha M. Beeraka, Jin Zhang, [ ... ], Ruitai Fan

Assessing radiation dosimetry for microorganisms in naturally radioactive mineral springs using GATE and Geant4-DNA Monte Carlo simulations

Sofia Kolovi, Giovanna-Rosa Fois, [ ... ], with the TIRAMISU Collaboration

A drug design strategy based on molecular docking and molecular dynamics simulations applied to development of inhibitor against triple-negative breast cancer by Scutellarein derivatives

Shopnil Akash, Farjana Islam Aovi, [ ... ], Rohit Sharma

Investigation of the impact of nonsynonymous mutations on thyroid peroxidase dimer

Mst. Noorjahan Begum, Rumana Mahtarin, [ ... ], Sharif Akhteruzzaman

Repurposing of approved drugs for targeting CDK4/6 and aromatase protein using molecular docking and molecular dynamics studies

Fatima A. yousif, Abdulrahim A. Alzain, Alhafez M. Alraih, Walaa Ibraheem

Different aspects in explaining how mutations could affect the binding mechanism of receptor binding domain of SARS-CoV-2 spike protein in interaction with ACE2

Farzaneh Jafary, Farzane Abasi Joozdani, [ ... ], Mohamad Reza Ganjalikhany

Dissociation process of polyalanine aggregates by free electron laser irradiation

Hisashi Okumura, Satoru G. Itoh, Heishun Zen, Kazuhiro Nakamura

Probing the substrate binding modes and catalytic mechanisms of BLEG-1, a promiscuous B3 metallo-β-lactamase with glyoxalase II properties

Shaw Xian Au, Azyyati Mohd Padzil, [ ... ], Yahaya M. Normi

Interaction of biomolecules with anatase, rutile and amorphous TiO₂ surfaces: A molecular dynamics study

Tamás Tarjányi, Ferenc Bogár, [ ... ], Zsolt Tóth

Comparative analysis of RNA secondary structure accuracy on predicted RNA 3D models

Mandar Kulkarni, Jayaraman Thangappan, Indrajit Deb, Sangwook Wu

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