Journal of Biomolecular Structure and Dynamics

Title Publication Date Language Citations
Withanone and caffeic acid phenethyl ester are predicted to interact with main protease (Mpro) of SARS-CoV-2 and inhibit its activity2020/06/01English72
Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening2020/06/02English72
In SilicoStructural and Functional Analysis of Fragments of the Ankyrin Repeat Protein p18INK4c2010/02/01English71
Multi-spectroscopic and molecular modelling approach to investigate the interaction of riboflavin with human serum albumin2017/03/09English71
The Dependence of the Surface Electrostatic Potential of B-DNA on Environmental Factors1985/02/01English71
Proteome-wide screening for designing a multi-epitope vaccine against emerging pathogenElizabethkingia anophelisusing immunoinformatic approaches2019/11/20English70
Identification of DNA-binding proteins by incorporating evolutionary information into pseudo amino acid composition via the top-n-gram approach2014/10/28English70
Cytotoxicity and comparative binding mechanism of piperine with human serum albumin and α-1-acid glycoprotein2014/08/20English70
A review on structure–affinity relationship of dietary flavonoids with serum albumins2013/07/01English70
Comparing atomistic molecular mechanics force fields for a difficult target: a case study on the Alzheimer’s amyloid β-peptide2013/09/13English70
Molecular Modeling of Mycobacterium Tuberculosis DNA Gyrase and its Molecular Docking Study with Gatifloxacin Inhibitors2010/04/01English70
Sequence-Dependent Anisotropic Flexibility of B-DNA A Conformational Study1984/10/01English70
The IN-VIVO Occurrence of Z DNA1983/12/01English70
Marine natural compounds as potents inhibitors against the main protease of SARS-CoV-2—a molecular dynamic study2020/06/01English69
Combinatorial peptide library screening for discovery of diverse α-glucosidase inhibitors using molecular dynamics simulations and binary QSAR models2018/02/22English69
Molecular docking and simulation studies on SARS-CoV-2 Mpro reveals Mitoxantrone, Leucovorin, Birinapant, and Dynasore as potent drugs against COVID-192020/08/20English69
A computational prediction of SARS-CoV-2 structural protein inhibitors from Azadirachta indica (Neem)2020/06/11English68
Methylene Blue Binding to DNA with Alternating AT Base Sequence: Minor Groove Binding is Favored over Intercalation2004/04/01English68
Investigations with Spectroscopy, Zeta Potential and Molecular Modeling of the Non-Cooperative Behaviour Between Cyclophosphamide Hydrochloride and Aspirin upon Interaction with Human Serum Albumin: Binary and Ternary Systems from the View Point of Multi-Drug Therapy2011/08/01English68
Snake Venom Cardiotoxins-Structure, Dynamics, Function and Folding1997/12/01English68
Identification of bioactive molecule from Withania somnifera (Ashwagandha) as SARS-CoV-2 main protease inhibitor2020/07/08English68
Insights from molecular dynamics simulations and steered molecular dynamics simulations to exploit new trends of the interaction between HIF-1α and p3002019/03/04English68
Calcium channel blockers: molecular docking and inhibition studies on carbonic anhydrase I and II isoenzymes2020/03/09English67
Characterizing the interaction between pyrogallol and human serum albumin by spectroscopic and molecular docking methods2019/02/16English67
An RNA Model System for Investigation of Pseudouridine Stabilization of the Codon-Anticodon Interaction in tRNALys, tRNAHisand tRNATyr1998/06/01English67
Molecular Dynamics Simulations of DNA in Solution with Different Counter-ions1998/12/01English66
The Structure ofB-DNA in Oriented Fibers1996/06/01English66
Theory of Hydrophobic Interactions1998/10/01English66
Probing the binding sites of resveratrol, genistein, and curcumin with milkβ-lactoglobulin2013/12/01English66
Homology modeling and in silico design of novel and potential dual-acting inhibitors of human histone deacetylases HDAC5 and HDAC9 isozymes2020/07/27English66