Journal of Biomolecular Structure and Dynamics

Title Publication Date Language Citations
iDrug-Target: predicting the interactions between drug compounds and target proteins in cellular networking via benchmark dataset optimization approach2015/01/14English162
Carbon-13 NMR in Conformational Analysis of Nucleic Acid Fragments 2. A Reparametrization of the Karplus Equation for Vicinal NMR Coupling Constants in CCOP and HCOP Fragments1984/06/01English159
Counterion Condensation Revisited1998/10/01English158
Conformational and Helicoidal Analysis of 30 PS of Molecular Dynamics on the d(CGCGAATTCGCG) Double Helix: “Curves”, Dials and Windows1989/02/01English155
Evaluation of green tea polyphenols as novel corona virus (SARS CoV-2) main protease (Mpro) inhibitors – an in silico docking and molecular dynamics simulation study2020/06/22English152
Targeting COVID-19 (SARS-CoV-2) main protease through active phytochemicals of ayurvedic medicinal plants – Withania somnifera (Ashwagandha), Tinospora cordifolia (Giloy) and Ocimum sanctum (Tulsi) – a molecular docking study2020/08/27English151
Drug resistance mechanism of PncA inMycobacterium tuberculosis2013/02/06English148
Non-hydrogen Bond Interactions Involving the Methionine Sulfur Atom2001/08/01English147
Identification of chymotrypsin-like protease inhibitors of SARS-CoV-2 via integrated computational approach2020/04/13English142
Stilbene-based natural compounds as promising drug candidates against COVID-192020/05/12English140
HELANAL: A Program to Characterize Helix Geometry in Proteins2000/04/01English133
iUbiq-Lys: prediction of lysine ubiquitination sites in proteins by extracting sequence evolution information via a gray system model2014/11/06English131
Insight Derived from Molecular Dynamics Simulation into Substrate-Induced Changes in Protein Motions of Proteinase K2010/10/01English129
Can tautomerization of the A·T Watson–Crick base pairviadouble proton transfer provoke point mutations during DNA replication? A comprehensive QM and QTAIM analysis2013/02/06English128
l-Tuple DNA Sequencing: Computer Analysis1989/08/01English128
An in-silico evaluation of different Saikosaponins for their potency against SARS-CoV-2 using NSP15 and fusion spike glycoprotein as targets2020/05/13English128
A Trimeric Structural Subdomain of the HIV-1 Transmembrane Glycoprotein1997/12/01English127
Targeting SARS-CoV-2: a systematic drug repurposing approach to identify promising inhibitors against 3C-like proteinase and 2′-O-ribose methyltransferase2020/04/20English126
Using X-ray images and deep learning for automated detection of coronavirus disease2020/05/22English126
In-silico homology assisted identification of inhibitor of RNA binding against 2019-nCoV N-protein (N terminal domain)2020/05/18English125
In-silico approaches to detect inhibitors of the human severe acute respiratory syndrome coronavirus envelope protein ion channel2020/04/15English125
Reverse vaccinology approach to design a novel multi-epitope vaccine candidate against COVID-19: an in silico study2020/05/02English124
Dynamics of DNA Oligomers1983/10/01English124
A Comparison of the CHARMM, AMBER and ECEPP Potentials for Peptides. II. φ-ψ Maps for N-Acetyl Alanine N′-Methyl Amide: Comparisons, Contrasts and Simple Experimental Tests1989/12/01English124
SPINE-D: Accurate Prediction of Short and Long Disordered Regions by a Single Neural-Network Based Method2012/02/01English122
Accurate prediction of disorder in protein chains with a comprehensive and empirically designed consensus2013/03/27English122
The Flexibility of the Nucleic Acids: (II) The Calculation of Internal Energy and Applications to Mononucleotide Repeat DNA1986/04/01English121
Potential inhibitors of coronavirus 3-chymotrypsin-like protease (3CLpro): an in silico screening of alkaloids and terpenoids from African medicinal plants2020/05/18English120
Intermolecular CH···O/N H-bonds in the biologically important pairs of natural nucleobases: a thorough quantum-chemical study2013/06/03English120
Investigation of the binding interaction between estazolam and bovine serum albumin: multi-spectroscopic methods and molecular docking technique2016/12/23English120