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Biochemical simulations

Identification of potential human pancreatic α-amylase inhibitors from natural products by molecular docking, MM/GBSA calculations, MD simulations, and ADMET analysis

Santosh Basnet, Madhav Prasad Ghimire, [ ... ], Achyut Adhikari

B-cell epitope discovery: The first protein flexibility-based algorithm–Zika virus conserved epitope demonstration

Daniel W. Biner, Jason S. Grosch, Peter J. Ortoleva

Identification of host genomic biomarkers from multiple transcriptomics datasets for diagnosis and therapies of SARS-CoV-2 infections

Bandhan Sarker, Md. Matiur Rahaman, [ ... ], Md. Nurul Haque Mollah

Novel in-frame duplication variant characterization in late infantile metachromatic leukodystrophy using whole-exome sequencing and molecular dynamics simulation

Zahra Ataei, Zahra Nouri, [ ... ], Mohammad Amin Tabatabaiefar

Transient binding sites at the surface of haloalkane dehalogenase LinB as locations for fine-tuning enzymatic activity

Agata Raczyńska, Patryk Kapica, [ ... ], Artur Góra

Elucidating activation and deactivation dynamics of VEGFR-2 transmembrane domain with coarse-grained molecular dynamics simulations

Yeon Ju Go, Mahroof Kalathingal, Young Min Rhee

Understanding the self-assembly dynamics of A/T absent ‘four-way DNA junctions with sticky ends’ at altered physiological conditions through molecular dynamics simulations

Akanksha Singh, Ramesh Kumar Yadav, [ ... ], Umesh Yadava

Integrated network pharmacology and molecular modeling approach for the discovery of novel potential MAPK3 inhibitors from whole green jackfruit flour targeting obesity-linked diabetes mellitus

Tejaswini Maradesha, Reshma Mary Martiz, [ ... ], Ramith Ramu

Wheat ergot fungus-derived and modified drug for inhibition of intracranial aneurysm rupture due to dysfunction of TLR-4 receptor in Alzheimer’s disease

Sandip Debnath, Devesh Sharma, [ ... ], Mohamed M. Abdel-Daim

Interdomain dynamics in human Replication Protein A regulates kinetics and thermodynamics of its binding to ssDNA

Sangeeta, Arnab Bhattacherjee

Multiscale compression-induced restructuring of stacked lipid bilayers: From buckling delamination to molecular packing

Marilyn Porras-Gómez, Hyunchul Kim, [ ... ], Cecília Leal

Molecular dynamics study on the strengthening behavior of Delta and Omicron SARS-CoV-2 spike RBD improved receptor-binding affinity

Kanchanok Kodchakorn, Prachya Kongtawelert

Repositioning of anti-dengue compounds against SARS-CoV-2 as viral polyprotein processing inhibitor

Leena H. Bajrai, Arwa A. Faizo, [ ... ], Esam I. Azhar

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