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Molecular dynamics

pH-dependent structural dynamics of neuropeptide Y in aqueous solution

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

Anisotropic fracture mechanics of pre-cracked T_4,4,4-Graphyne Nanosheets: Effects of crack geometry and temperature

Chuanyuan Tan, Ali Ghasemi

Anisotropic mechanical properties of Dodecanophene nanosheets with pre-existing cracks by molecular dynamics simulation: Uncovering orientation- and temperature-induced variations

Wei Li

Computational modeling for rational design of novel phenoxy tacrine derivatives targeting Alzheimer’s disease

Mohamed El Fadili, Mohammed Er-rajy, [ ... ], Menana Elhallaoui

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

System biology and network-based approach to identify the therapeutic signatures and potential inhibitors against polycystic lipomembranous osteodysplasia with Sclerosing Leukoencephalopathy

Bayan T. Bokhari, Alaa M. Saleh, [ ... ], Alaa Abdulaziz Eisa

Unveiling the biochemical potential of Acacia jacquemontii as a therapeutic agent in parkinson’s disease: A multi-model in Vitro, In Vivo, and In Silico Study

Andleeb Asghar, Tahir Ali Chohan, [ ... ], Sirajudheen Anwar

In-silico target prediction and pathway analysis of propranolol as a potential therapeutic agent for hepatocellular carcinoma

Ishaq Ahmad, Shakeel Ahmad Khan, [ ... ], Abdul Wasy Zia

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

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

Discovery of a novel Keap1 inhibitor for neurodegeneration through virtual screening and molecular dynamics simulations

Md. Mazedul Hasan, Md. Shaki Mostaid, [ ... ], Murad Hossain

Impingement of systems containing suspending droplets and coming ones at the nanoscale

Liwei Sun, Yi Guo, Tianshi Yang, Xudong Ma

Discovery and computational characterization of ZIKV envelope-targeted peptides from a subtractive phage display library

Mirna Burciaga-Flores, Javier Wong-Romero, [ ... ], Sergio A. Águila

Computational repurposing of approved drugs targeting KRAS G12D and EGFR for colorectal cancer therapy

Walaa Ibraheem, Fatima Alsheikh, [ ... ], Mohamed El-Tanani

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