JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Comparative prediction of binding affinity of Hydroxyurea anti-cancer to boron nitride and carbon nanotubes as smart targeted drug delivery vehicles

Novel coumarin derivatives as potent acetylcholinesterase inhibitors: insight into efficacy, mode and site of inhibition

Pharmacophore modeling, multiple docking, and molecular dynamics studies on Wee1 kinase inhibitors

Spectroscopic and computational approaches to unravel the mode of binding between a isoflavone, biochanin-A and calf thymus DNA

Design of metronidazole derivatives and flavonoids as potential non-nucleoside reverse transcriptase inhibitors using combined ligand- and structure-based approaches

Identification of human tau-tubulin kinase 1 inhibitors: an integrated e-pharmacophore-based virtual screening and molecular dynamics simulation

Delineating the conformational dynamics of intermediate structures on the unfolding pathway of β-lactoglobulin in aqueous urea and dimethyl sulfoxide

HHV-5 epitope: A potential vaccine candidate with high antigenicity and large coverage

Molecular mechanism study of several inhibitors binding to BRD9 bromodomain based on molecular simulations

Insights into structural dynamics of allosteric binding sites in HCV RNA-dependent RNA polymerase

Spectroscopic methods and in silico analyses using density functional theory to characterize and identify piperine alkaloid crystals isolated from pepper (Piper Nigrum L.)

Molecular docking and dynamics studies on novel benzene sulfonamide substituted pyrazole-pyrazoline analogues as potent inhibitors of Plasmodium falciparum Histo aspartic protease

Structural exploration of viral matrix protein 40 interaction with the transition metal ions (Ag+ and Cu2+)

Screening of broad spectrum natural pesticides against conserved target arginine kinase in cotton pests by molecular modeling

The identification of active compounds in Ganoderma lucidum var. antler extract inhibiting dengue virus serine protease and its computational studies

Five novel palladium(II) complexes of 8-hydroxyquinoline and amino acids with hydrophobic side chains: synthesis, characterization, cytotoxicity, DNA- and BSA-interaction studies

Haloadaptation: insights from comparative modeling studies between halotolerant and non-halotolerant dehalogenases

Understanding the binding of quinoline amines with human serum albumin by spectroscopic and induced fit docking methods

Investigating the selectivity of potential new inhibitors of dihydrofolate reductase from Yersinia pestis designed by molecular modeling

Stability, conformational plasticity, oligomerization behaviour and equilibrium unfolding intermediates of the Ebola virus matrix protein VP40

Analyzing aggregation propensities of clinically relevant PTEN mutants: a new culprit in pathogenesis of cancer and other PTENopathies

Effect of thermostable mutations on the neurotensin receptor 1 (NTSR1) activation state

Moleculer dynamics simulaiton revealed reciever domain of Acinetobacter baumannii BfmR enzyme as the hot spot for future antibiotics designing

Theoretical insight into the multiple interactions of quinazoline inhibitors with breast cancer resistance protein (BCRP/ABCG2)

Binding, selectivity and sequence recognition of matrix metalloproteinase-2 to oligopeptides

A double-edged sword: supramolecular complexes of triazavirine display multicenter binding effects which influence aggregate formation

Interaction of aspartic acid and asparagine with RNA nucleobases: a quantum chemical view

Identifying potential entry inhibitors for emerging Nipah virus by molecular docking and chemical-protein interaction network

Multiscale simulation of the interaction of calreticulin-thrombospondin-1 complex with a model membrane microdomain

Virtual screening to identify novel potential inhibitors for Glutamine synthetase of Mycobacterium tuberculosis

Bindings of PPARγ ligand-binding domain with 5-cholesten-3β, 25-diol, 3-sulfate: accurate prediction by molecular simulation

Membrane partitioning of peptide aggregates: coarse-grained molecular dynamics simulations

Temperature dependent dynamics in highly homologous adenylate kinases

Erratum

Effect of bromine atom on the different tautomeric forms of microhydrated 5-bromouracil, in the DNA:RNA microhelix and in the interaction with human proteins

3D-QSARs and molecular dynamics simulation studies on induced fit binding of flavones to human aldose reductase

In silico site-directed mutagenesis of neutralizing mAb 4C4 and analysis of its interaction with G-H loop of VP1 to explore its therapeutic applications against FMD

Discovery of potent apoptosis signal-regulating kinase 1 inhibitors via integrated computational strategy and biological evaluation

Design of galardine analogs as putative psudolysin inhibitors based on ab initio fragment molecular orbital calculations

Cationic porphyrins as destabilizer of a G-quadruplex located at the promoter of human MYH7 β gene

The affinity of DNA sequences containing R5Y5 motif and TA repeats with 10.5-bp periodicity to histone octamer in vitro

Conserved cysteine variants of metagenomic derived polygalacturonase concurrently shift its optima at acidic pH and enhanced thermostability: structural and functional analysis

An in silico study of the citrus dioxygenases CCD4 family substrates

Neighboring base sequence effect on DNA damage

Computational insights into the interaction of small molecule inhibitors with HRI kinase domain

Structure-based methoxyflavone derivatives with potent inhibitory activity against various influenza neuraminidases

Regulation mechanism of lysC riboswitch in gram-positive bacterium Bacillus subtilis