Author index Volume 19 (2020)

2020-10-19

Halogenated derivatives of cytidine: Structural analysis and binding affinity

2020-9-23

ERRATUM: Combining enhanced sampling with experiment-directed simulation of the GYG peptide

2020-9-23

An Ultimate Investigation on the Adsorption of Amantadine on Pristine and Decorated Fullerenes C59X (X=Si, Ge, B, Al, Ga, N, P, and As): A DFT, NBO, and QTAIM Study

2020-9-23

Comparison of Electrostatic Potential obtained from different atomic point charges calculation methods for a large set of molecules

2020-9-14

Computational Studies of 3D-QSAR on a Highly Active Series of Naturally Occurring Non-Nucleoside Inhibitors of HIV-1 RT (NNRTI)

2020-9-9

Insights into the binding of dorzagliatin with glucokinase: A molecular dynamics simulation

2020-9-4

Comparative study on the oily exudation of aluminized explosives containing EVA and F2603

2020-9-3

Titration of Adenine in a GA mismatch with Grand Canonical Simulations

2020-9-2

Extrapolation in quantum chemistry: Insights on energetics and reaction dynamics

2020-9-2

Editorial: Special Issue on Computational Chemistry and Diseases

2020-8-25

Theoretical study of new push–pull molecules based on transition metals for NLO applications and determination of ICT mechanisms by DFT calculations

2020-8-24

Designing of near-infrared sensitive asymmetric small molecular donors for high-efficiency organic solar cells

2020-8-22

Radical scavenging activity of hydroxycinnamic acids in polar and nonpolar solvents: A computational investigation

2020-8-5

Computational analysis of hereditary spastic paraplegia mutations in the kinesin motor domains of KIF1A and KIF5A

2020-8-5

The structural, spectral, frontier molecular orbital and thermodynamic analysis of 2-hydroxy 2-methyl propiophenone by MP2 and B3LYP methods

2020-7-31

Quantum-chemical ab initio study of side chain pKa of linear and cyclic lysine dipeptides

2020-7-29

Static- and frequency-dependent NLO properties of dithienothiophene and thienothiophene bridges — A computational investigation

2020-7-24

Exploration of adsorption behavior, electronic nature and NLO response of hydrogen adsorbed Alkali metals (Li, Na and K) encapsulated Al12N12 nanocages

2020-7-24

ERRATUM: "In silico modeling and <i>in vitro</i> activity of vitexin and isovitexin against SGLT2"

2020-7-23

Electronic transport induced by doping on the electrodes in molecular devices

2020-7-22

Towards a theoretical understanding of alkaloid-extract Cytisine derivatives of<i>Retama monosperma (L.) Boiss. Seeds</i>, as eco-friendly inhibitor for carbon steel corrosion in acidic 1M HCl solution

2020-7-17

<i>Momordica charantia</i> and breast cancer: An <i>in silico</i> approach

2020-7-16

pH-dependent interactions of Apolipophorin-III with a lipid disk

2020-7-15

<i>In vitro</i> Acetylcholinesterase inhibitory activity of polyphenolic compounds identified from <i>Matricaria recutita</i>

2020-7-15

Identification of therapeutic target in S2 domain of SARS nCov-2 Spike glycoprotein: Key to design and discover drug candidates for inhibition of viral entry into host cell

2020-7-13

Studies on the structure and conformational flexibility of secondary structures in amyloid beta — A quantum chemical study

2020-7-13

Computational and structural studies of MeCP2 and associated mutants

2020-7-8

Characterizing the water wire in the Gramicidin channel found by Monte Carlo sampling using continuum electrostatics and in molecular dynamics trajectories with conventional or polarizable force fields

2020-7-4

Regulating the NLO response of anthraquinone-supported thiourea-linked crown ether macrocycle by introducing metal cations: A DFT study

2020-7-4

Quantum chemical, experimental exploration of biological activity and inhibitory potential of new cytotoxic kochiosides from<i>Kochia prostrata</i>(<i>L</i>.) Schrad

2020-7-1

Study on the mechanism of furfural to maleic acid oxidized by hydrogen peroxide in formic acid solution

2020-7-1

Expansion and additional validation of PKA17: A fast real-time and web-based pKa predictor

2020-6-30

In-silico analysis to identify the role of MEN1 missense mutations in breast cancer

2020-6-30

Theoretical elucidation of the energy conversion rate in organic photovoltaic cells of the fullerene nanostructure derivatives. A density functional theory study

2020-6-16

Xanthine oxidoreductase inhibition – A review of computational aspect

2020-6-1

Editorial: Special Issue on Novel Methods in Computational Chemistry and their Applications to Biological Problems: Part 2

2020-6-1

A new way to recognize downhill folding based on generalized path length

2020-6-1

Ab-<i>initio</i> binding of barnase–barstar with DelPhiForce steered Molecular Dynamics (DFMD) approach

2020-6-1

Changes in structure and flexibility of p53 TAD2 upon binding to p300 Taz2

2020-6-1

Adaptive lasso with weights based on normalized filtering scores in molecular big data

2020-6-1

Equilibrium compositions in gas phase systems

2020-5-21

Estrogen receptor modulation of some polyphenols extracted from <i>Daucus carota</i> as a probable mechanism for antifertility effect: An <i>in silico</i> study

2020-5-20

Population transfer through multiple channels in two harmonic laser pulses

2020-5-15

Exploration of physicochemical properties of 4-methoxy acetanilide: A nonlinear optical crystal

2020-5-13

Molecular simulation strategies for the discovery of selective inhibitors of β-catenin

2020-5-13

Editorial — Special Issue on Novel Methods in Computational Chemistry and their Applications to Biological Problems: Part 1

2020-5-1

Binary chemical reaction with activation energy in dissipative flow of non-Newtonian nanomaterial

2020-5-1

Thermal behavior of complex model with the cellulose II and amorphous chain

2020-5-1

Improving the classification performance with group lasso-based ranking method in high dimensional correlated data

2020-5-1