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Biochemical simulations

Multitarget docking and molecular enumeration reveal DdpMPyPEPhU as a potent modulator of cell cycle, glucocorticoid, and estrogen signalling in breast cancer

Shaban Ahmad, Sahar Qazi, [ ... ], Khalid Raza

DNA as a quantum system in evolution

Nahuel Aquiles Garcia

pH-dependent structural dynamics of neuropeptide Y in aqueous solution

Hoa Thi Nguyen, Marc Spehr, Ana-Nicoleta Bondar, Paolo Carloni

Exploring potential phytocompounds from black cumin as drug molecules against SARS-CoV-2 infections through bioinformatics analysis

Md. Ahad Ali, Humaira Sheikh, [ ... ], Md. Nurul Haque Mollah

Integrative network pharmacology and machine learning identify potential targets of indole-3-lactic acid in colorectal cancer

Jie Li, Jian Zhang, [ ... ], Cuncheng Feng

Immunoinformatics approach to engineer a multi-epitope vaccine against SdrG in skin commensal Staphylococcus epidermidis

Shahina Akter, Gabriel Vinícius Rolim Silva, [ ... ], Yu Vincent Fu

Development of DHODH inhibitors incorporating virtual screening, pharmacophore modeling, fragment-based optimization methods, ADMET, molecular docking, molecular dynamics, PCA analysis, and free energy landscape

Qu Wang, Yu Hao Xu, [ ... ], Zhu Liang

Identification of two terpenoids from Withania coagulans with predicted multitarget binding affinity: An in vitro and in silico study

Hansa Gul, Nasir Assad, [ ... ], Sezai Ercişli

Elucidating key targets and mechanisms of diethyl phthalate-induced colorectal cancer through network toxicology and molecular docking

Zijing Wang, Liyuan Ma, [ ... ], Tao Jiang

Precision screening identifies mitoxantrone as a multitarget inhibitor in ageing-associated cancers with extensive computational validation and doxorubicin comparison

Mohammed H. Al-Qahtani, Mourad Assidi, [ ... ], Nofe Ateq Alganmi

QuPepFold: A python package for hybrid quantum-classical protein folding simulations with CVaR-optimized VQE

Akshay Uttarkar, Vidya Niranjan, Amit Saxena, Vinay Kumar

Pathogenic KRAS variants disrupt structure and dynamics: Insights from integrated computational analyses

Saqib Ishaq, Aizaz Ali, [ ... ], Amin Ullah

Computational elucidation of stomidazolone mediated inhibition of stomatal differentiation and its implication in plant developmental regulation

Syeda Sumayya Tariq, Urooj Qureshi, [ ... ], Zaheer Ul-Haq

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