Journal of Molecular Modeling
3D modeling and molecular dynamics simulation of an immune-regulatory cytokine, interleukin-10, from the Indian major carp, Catla catla
3D-QSAR based pharmacophore modeling and virtual screening for identification of novel pteridine reductase inhibitors
A B3LYP and MP2(full) theoretical investigation into explosive sensitivity upon the formation of the molecule-cation interaction between the nitro group of 3,4-dinitropyrazole and H+, Li+, Na+, Be2+ or Mg2+
A comparative theoretical study of the catalytic activities of Au 2 - and AuAg- dimers for CO oxidation
A systematical comparison of DFT methods in reproducing the interaction energies of halide series with protein moieties
A theoretical study on the reaction mechanism of O2 with C4H9• radical
Assessing the reactivation efficacy of hydroxylamine anion towards VX-inhibited AChE: a computational study
Automatic prediction of flexible regions improves the accuracy of protein-protein docking models
Benchmarking of ONIOM method for the study of NH3 dissociation at open ends of BNNTs
Characteristic vibration patterns of odor compounds from bread-baking volatiles upon protein binding: density functional and ONIOM study and principal component analysis
Characteristics and nature of the intermolecular interactions in boron-bonded complexes with carbene as electron donor: an ab initio, SAPT and QTAIM study
Characterization of molecular recognition of Phosphoinositide-3-kinase a inhibitor through molecular dynamics simulation
Combination of docking, molecular dynamics and quantum mechanical calculations for metabolism prediction of 3,4-methylenedioxybenzoyl-2-thienylhydrazone
Combinatorial screening of polymer precursors for preparation of benzo[a] pyrene imprinted polymer: an ab initio computational approach
Combinatorially-generated library of 6-fluoroquinolone analogs as potential novel antitubercular agents: a chemometric and molecular modeling assessment
Combined DFT and BS study on the exchange coupling of dinuclear sandwich-type POM: comparison of different functionals and reliability of structure modeling
Computational modeling on the recognition of the HRE motif by HIF-1: molecular docking and molecular dynamics studies
Computational studies on full-length Ku70 with DNA duplexes: base interactions and a helical path
Conformational changes in 2-trans-enoyl-ACP (CoA) reductase (InhA) from M. tuberculosis induced by an inorganic complex: a molecular dynamics simulation study
Conformational flexibility, binding energy, role of salt bridge and alanine-mutagenesis for c-Abl kinase complex
Crystal structure and conformational analysis of s-cis-(acetylacetonato)(ethylenediamine-N,N'-diacetato)-chromium(III)
Density functional theory study on the interaction between keto-9H guanine and aspartic acid
Development of multiple QSAR models for consensus predictions and unified mechanistic interpretations of the free-radical scavenging activities of chromone derivatives
DFT studies of COOH tip-functionalized zigzag and armchair single wall carbon nanotubes
Docking, molecular dynamics and quantitative structure-activity relationship studies for HEPTs and DABOs as HIV-1 reverse transcriptase inhibitors
In silico analysis of Pycnoporus cinnabarinus laccase active site with toxic industrial dyes
In silico quest for putative drug targets in Helicobacter pylori HPAG1: molecular modeling of candidate enzymes from lipopolysaccharide biosynthesis pathway
Influence of point defects on the electronic properties of boron nitride nanosheets
Insights into the structural function of the complex of HIV-1 protease with TMC-126: molecular dynamics simulations and free-energy calculations
Introducing NOB-NOBs: nitrogen-oxygen-boron cycles with potential high-energy properties
Investigating the electronic properties of silicon nanosheets by first-principles calculations
Metal–metal interactions in linear tri-, penta-, hepta-, and nona-nuclear ruthenium string complexes
Modeling translocation dynamics of strand displacement DNA synthesis by DNA polymerase I
Molecular dynamics modeling of the sub-THz vibrational absorption of thioredoxin from E. coli
Molecular dynamics simulations of the Bcl-2 protein to predict the structure of its unordered flexible loop domain
Molecular dynamics simulations on the aggregation behavior of indole type organic dye molecules in dye-sensitized solar cells
Molecular modeling approach to predict a binding mode for the complex methotrexate-carboxypeptidase G2
Molecular modeling of Trypanosoma cruzi glutamate cysteine ligase and investigation of its interactions with glutathione
Molecular modeling study on the disassembly of dendrimers designed as potential antichagasic and antileishmanial prodrugs
Novel insights into the structural requirements for the design of selective and specific aldose reductase inhibitors
Putative binding modes of Ku70-SAP domain with double strand DNA: a molecular modeling study
Quantum chemical modeling of the kinetic isotope effect of the carboxylation step in RuBisCO
Si-doped graphene: an ideal sensor for NO- or NO2-detection and metal-free catalyst for N2O-reduction
Stacking interaction and its role in kynurenic acid binding to glutamate ionotropic receptors
Structural insights into human GPCR protein OA1: a computational perspective
Structure-based characterization of the binding of peptide to the human endophilin-1 Src homology 3 domain using position-dependent noncovalent potential analysis
Structure-based functional inference of hypothetical proteins from Mycoplasma hyopneumoniae
Studies on molecular structure and tautomerism of a vitamin B6 analog with density functional theory
The effect of anchoring group number on molecular structures and absorption spectra of triphenylamine sensitizers: a computational study
Theoretical study of BN4: potential precursors of high energy density materials (HEDMs)
Theoretical study of the local reactivity of electrophiles of the type MPR 3 + (M?=?Cu, Ag, Au ;R?=?-H, -Me, -Ph)
Transient pockets on XIAP-BIR2: toward the characterization of putative binding sites of small-molecule XIAP inhibitors
Why is the crystal shape of TATB is so similar to its molecular shape? Understanding by only its root molecule