Journal of Biomolecular Structure and Dynamics Structural, vibrational, quantum chemical and thermal investigation of a nutraceutical drug in new zwitterionic cocrystal form (nicotinic acid: catechol) with enhanced cytotoxic activity in cervical cancer HeLa cell line. By Arockia Jeya Yasmi Prabha E, 4 years ago
Journal of Biomolecular Structure and Dynamics In silico study indicates antimalarials as direct inhibitors of SARS-CoV-2-RNA dependent RNA polymerase. By Pawan Kumar Doharey, 4 years ago
Journal of Biomolecular Structure and Dynamics Insight into molecular characteristics of SARS-CoV-2 spike protein following D614G point mutation, a molecular dynamics study. By Mohammad Mahmoudi Gomari, 4 years ago
Journal of Biomolecular Structure and Dynamics Promising inhibitors of nsp2 of CHIKV using molecular docking and temperature-dependent molecular dynamics simulations. By Mahendera Kumar Meena, 4 years ago
Journal of Biomolecular Structure and Dynamics Repurposing of FDA-approved drugs as autophagy inhibitors in tumor cells. By Kumari Prerna, 4 years ago
Journal of Biomolecular Structure and Dynamics Rational design of PIN1 inhibitors for cancer treatment based on conformational diversity analysis and docking based virtual screening. By Julián Maggio, 4 years ago
Journal of Biomolecular Structure and Dynamics Mining of Ebola virus genome for the construction of multi-epitope vaccine to combat its infectionVolume 40, Issue 11, July 2022, Page 4815-4831. By Uma Shankar, 4 years ago
Journal of Biomolecular Structure and Dynamics Molecular mechanism study of EGFR allosteric inhibitors using molecular dynamics simulations and free energy calculations. By Xiaoyun Wu, 4 years ago
Journal of Biomolecular Structure and Dynamics Dimeric phosphorylation of glyoxalase I alters its symmetry and substrate binding mechanism: simulation studies. By Lisa Michelle Barber, 4 years ago
Journal of Biomolecular Structure and Dynamics Molecular docking and simulation studies of natural compounds of Vitex negundo L. against papain-like protease (PLpro) of SARS CoV-2 (coronavirus) to conquer the pandemic situation in the world. By Debasis Mitra, 4 years ago