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Biochemical simulations

Molecular docking and dynamics simulation studies uncover the host-pathogen protein-protein interactions in Penaeus vannamei and Vibrio parahaemolyticus

Nur Fathiah Rosilan, Muhamad Arif Mohamad Jamali, [ ... ], Nor Afiqah-Aleng

Secondary metabolites of Trichoderma spp. as EGFR tyrosine kinase inhibitors: Evaluation of anticancer efficacy through computational approach

H.G. Gowtham, Prasanna D. Revanasiddappa, [ ... ], Shiva Prasad Kollur

Application of in-silico drug discovery techniques to discover a novel hit for target-specific inhibition of SARS-CoV-2 Mpro’s revealed allosteric binding with MAO-B receptor: A theoretical study to find a cure for post-covid neurological disorder

Magdi E. A. Zaki, Sami A. AL-Hussain, [ ... ], Rahul D. Jawarkar

Targeting Sirtuin 1 for therapeutic potential: Drug repurposing approach integrating docking and molecular dynamics simulations

Mohammed Alrouji, Fahad A. Alhumaydhi, [ ... ], Anas Shamsi

Binding selectivity analysis of AURKs inhibitors through molecular dynamics simulation studies

Rima D. Alharthy, Ghulam Fatima, [ ... ], Muhammad Muddassar

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

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