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Biochemical simulations

Delineating Pixantrone Maleate’s adroit activity against cervical cancer proteins through multitargeted docking-based MM\GBSA, QM-DFT and MD simulation

Hassan Hussain Almasoudi, Mohammed H. Nahari, [ ... ], Mohammed Ageeli Hakami

Metagenomic discovery of lipases with predicted structural similarity to Candida antarctica lipase B

Nongluck Jaito, Nattha Kaewsawat, Suthathip Phetlum, Tanaporn Uengwetwanit

Computational analysis of the functional and structural impact of the most deleterious missense mutations in the human Protein C

Mahvash Farajzadeh-Dehkordi, Ladan Mafakher, [ ... ], Babak Rahmani

Computational exploration of novel ROCK2 inhibitors for cardiovascular disease management; insights from high-throughput virtual screening, molecular docking, DFT and MD simulation

Iqra Ali, Muhammad Nasir Iqbal, [ ... ], Abdul Rauf Siddiqi

Enabling AI in synthetic biology through Construction File specification

Nassim Ataii, Sanjyot Bakshi, [ ... ], J. Christopher Anderson

Synergistic inhibition of glioblastoma multiforme through an in-silico analysis of luteolin and ferulic acid derived from Angelica sinensis and Cannabis sativa: Advancements in computational therapeutics

Mohd Suhail, Mohammad Tarique, [ ... ], Mohd Rehan

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

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