Works in Journal of Molecular Modeling, 2020, Vol 26, Issue 8

Results: 31

Theoretical prediction of the impact sensitivities of energetic C-nitro compounds.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04481-7

By:

Chang, Shuang-jun;
Bai, Hai-long;
Ren, Fu-de;
Luo, Xiang-cheng;
Xu, Jun-Jie

Publication type:

Article

Design and characteristics of novel PVA/PEG/Y2O3 structure for optoelectronics devices.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04479-1

By:

Ahmed, Hind;
Hashim, Ahmed

Publication type:

Article

Immobilization of UiO-67 with photochromic spiropyrans: a quantum chemical study.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04478-2

By:

Starikov, Andrey G.;
Butova, Vera V.;
Ozhogin, Ilya V.;
Soldatov, Alexander V.

Publication type:

Article

Surface dynamics of genomic DNAs upon lowering the pH, in the presence of graphene/AgNPs-based SERS detection platform.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04477-3

By:

Muntean, Cristina M.;
Dina, Nicoleta E.;
Biter, Teodor-Lucian;
Bratu, Ioan;
Coroş, Maria;
Socaci, Crina;
Coste, Ana

Publication type:

Article

Effects of molecular vacancy and ethylenediamine on structural and electronic properties of CH3NO2 surfaces.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04476-4

By:

Bai, Zhi-Xin;
Zeng, Wei;
Tang, Bin;
Fan, Dai-He;
Liu, Qi-Jun;
Jiang, Cheng-Lu;
Chang, Xiang-Hui

Publication type:

Article

Insight into natural inhibitors and bridging docking to dynamic simulation against sugar Isomerase (SIS) domain protein.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04475-5

By:

Ahmad, Faisal;
Shabaz, Zartasha;
Azam, Syed Sikander

Publication type:

Article

Crystal morphology prediction of 2,2′,4,4′,6,6'-hexanitrostilbene (HNS) by molecular scale simulation.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04474-6

By:

Song, Liang;
Zhao, Feng-Qi;
Xu, Si-Yu;
Ju, Xue-Hai

Publication type:

Article

Molecular modeling and simulation study of homoserine kinase as an effective leishmanial drug target.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04473-7

By:

Meshram, Rohan J.;
Shirsath, Akshay;
Aouti, Snehal;
Bagul, Kamini;
Gacche, Rajesh N.

Publication type:

Article

Molecular dynamics simulation of siRNA loading into a nanoemulsion as a potential carrier.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04471-9

By:

Pirhadi, Somayeh;
Amani, Amir

Publication type:

Article

A computational strategy to understand structure-activity relationship of 1,3-disubstituted imidazole [1,5-α] pyrazine derivatives described as ATP competitive inhibitors of the IGF-1 receptor related to Ewing sarcoma.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04470-w

By:

Guaitoli, Valentina;
Alvarez-Ginarte, Yoanna María;
Montero-Cabrera, Luis Alberto;
Bencomo-Martínez, Alberto;
Badel, Yoana Pérez;
Giorgetti, Alejandro;
Suku, Eda

Publication type:

Article

Dynamic probing of structural evolution for Co50Ni50 metallic glass during pressurized cooling using atomistic simulation.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04468-4

By:

Deshmukh, Akash A.;
Pal, Snehanshu

Publication type:

Article

Structure-based discovery of small molecule APC-Asef interaction inhibitors: In silico approaches and molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04467-5

By:

Jadav, Surender Singh;
Macalino, Stephani Joy Y.;
Alluri, Ramesh

Publication type:

Article

Effects of L-serine amino acid functionalization on electronic properties of a graphene plane in comparison with oxygen functionalization.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04466-6

By:

Prasert, Kittiya;
Sutthibutpong, Thana

Publication type:

Article

Correction to: Insights into the mechanism(s) of digestion of crystalline cellulose by plant class C GH9 endoglucanases.

Published in:

2020

By:

Kundu, Siddhartha

Publication type:

Correction Notice

Effect of salt concentration on properties of mixed carbonate-based electrolyte for Li-ion batteries: a molecular dynamics simulation study.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04464-8

By:

Haghkhah, Hasty;
Ghalami Choobar, Behnam;
Amjad-Iranagh, Sepideh

Publication type:

Article

The electronic structure of van der Waals heterostructures formed by the nanoflakes of black phosphorene with those of graphene and haeckelites: their complexes with Li.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04463-9

By:

Narváez, Wilmer Esteban Vallejo;
Rodríguez, Luis Daniel Solís;
de la Garza, Cesar Gabriel Vera;
Fomina, Lioudmila;
Fomine, Serguei

Publication type:

Article

Modeling of butyric acid recognition by molecular imprinted polyimide.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04462-w

By:

Linh, Cao Nhat;
Duvanova, Olga V.;
Yen, Vu Hoang;
Zyablov, Alexander N.;
Nesterenko, Pavel N.

Publication type:

Article

Theoretical investigation into the cooperativity effect of 1,4-dimethoxy-d-glucosamine complex with Na+ and H2O.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04461-x

By:

Zhao, Jin-an;
Ren, Fu-de

Publication type:

Article

Computer simulation aided preparation of molecularly imprinted polymers for separation of bilobalide.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04460-y

By:

Huang, Xusheng;
Zhang, Wencheng;
Wu, Zeyu;
Li, Honghong;
Yang, Chengying;
Ma, Wanru;
Hui, Ailing;
Zeng, Qingmei;
Xiong, Baoyi;
Xian, Zhaojun

Publication type:

Article

Molecular basis of the beta-lactamase protein using comparative modelling, drug screening and molecular dynamics studies to understand the resistance of β-lactam antibiotics.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04459-5

By:

Alazmi, Meshari

Publication type:

Article

Influence of the second layer on geometry and spectral properties of doped two-dimensional hexagonal boron nitride.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04456-8

By:

Chojecki, Michał;
Lewandowska, Ewa;
Korona, Tatiana

Publication type:

Article

A molecular dynamics study on the buckling behavior of single-walled carbon nanotubes filled with gold nanowires.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04454-w

By:

Ajori, S.;
Parsapour, H.;
Ansari, R.

Publication type:

Article

Effect of substitutional and vacancy defects on the electrical and mechanical properties of 2D-hexagonal boron nitride.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04452-y

By:

Sagar, T. Chaitanya;
Chinthapenta, Viswanath

Publication type:

Article

Designing a novel material with considerable nonlinear optical responses based on the bicorannulenyl molecule.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04450-0

By:

Song, Yao-Dong;
Wang, Qian-Ting;
Ni, Qiang

Publication type:

Article

Approximate energy spectra of improved generalized Mobius square potential (IGMSP) for some diatomic hydride molecules.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04449-7

By:

Okorie, Uduakobong S.;
Ikot, Akpan N.;
Chukwuocha, Ephraim O.

Publication type:

Article

Theoretical study of CO2 hydrogenation on Cu surfaces.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04448-8

By:

Wang, Rong;
Zhu, Beien;
Zhang, Guiling;
Gao, Yi

Publication type:

Article

Computational investigation of cobalt and copper bis (oxothiolene) complexes as an alternative for olefin purification.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04445-x

By:

Sredojević, Dušan N.;
Raju, Rajesh K.;
Moncho, Salvador;
Belić, Milivoj R.;
Brothers, Edward N.

Publication type:

Article

Inverse in silico–in vitro fishing of unexpected paroxetine kinase targets from tumor druggable kinome.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04444-y

By:

Zhou, Weiyan;
Yang, Hongbo;
Wang, Haifeng

Publication type:

Article

Investigation on mechanical behaviors of Cu-Ni binary alloy nanopillars: a molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04440-2

By:

Rahman, Mohd Mahfuzur;
Islam, Md. Shafiqul;
Anjum, Nafiza

Publication type:

Article

Radial distribution function for liquid gallium from experimental structure factor: a Hopfield neural network approach.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04436-y

By:

Carvalho, F. S.;
Braga, J. P.

Publication type:

Article

Novel B-C binary fullerenes following the isolated B4C3 hexagonal pyramid rule.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04425-1

By:

Yan, Miao;
Tian, Xin-Xin;
Pei, Ling;
Ma, Yuan-Yuan;
Zan, Wen-Yan;
Mu, Yue-Wen;
Li, Si-Dian

Publication type:

Article

Works in Journal of Molecular Modeling, 2020, Vol 26, Issue 8

Theoretical prediction of the impact sensitivities of energetic C-nitro compounds.

Design and characteristics of novel PVA/PEG/Y<sub>2</sub>O<sub>3</sub> structure for optoelectronics devices.

Immobilization of UiO-67 with photochromic spiropyrans: a quantum chemical study.

Surface dynamics of genomic DNAs upon lowering the pH, in the presence of graphene/AgNPs-based SERS detection platform.

Effects of molecular vacancy and ethylenediamine on structural and electronic properties of CH<sub>3</sub>NO<sub>2</sub> surfaces.

Insight into natural inhibitors and bridging docking to dynamic simulation against sugar Isomerase (SIS) domain protein.

Crystal morphology prediction of 2,2′,4,4′,6,6'-hexanitrostilbene (HNS) by molecular scale simulation.

Molecular modeling and simulation study of homoserine kinase as an effective leishmanial drug target.

Molecular dynamics simulation of siRNA loading into a nanoemulsion as a potential carrier.

A computational strategy to understand structure-activity relationship of 1,3-disubstituted imidazole [1,5-α] pyrazine derivatives described as ATP competitive inhibitors of the IGF-1 receptor related to Ewing sarcoma.

Dynamic probing of structural evolution for Co<sub>50</sub>Ni<sub>50</sub> metallic glass during pressurized cooling using atomistic simulation.

Structure-based discovery of small molecule APC-Asef interaction inhibitors: In silico approaches and molecular dynamics simulations.

Effects of L-serine amino acid functionalization on electronic properties of a graphene plane in comparison with oxygen functionalization.

Correction to: Insights into the mechanism(s) of digestion of crystalline cellulose by plant class C GH9 endoglucanases.

Effect of salt concentration on properties of mixed carbonate-based electrolyte for Li-ion batteries: a molecular dynamics simulation study.

The electronic structure of van der Waals heterostructures formed by the nanoflakes of black phosphorene with those of graphene and haeckelites: their complexes with Li.

Modeling of butyric acid recognition by molecular imprinted polyimide.

Theoretical investigation into the cooperativity effect of 1,4-dimethoxy-d-glucosamine complex with Na<sup>+</sup> and H<sub>2</sub>O.

Computer simulation aided preparation of molecularly imprinted polymers for separation of bilobalide.

Molecular basis of the beta-lactamase protein using comparative modelling, drug screening and molecular dynamics studies to understand the resistance of β-lactam antibiotics.

Influence of the second layer on geometry and spectral properties of doped two-dimensional hexagonal boron nitride.

A molecular dynamics study on the buckling behavior of single-walled carbon nanotubes filled with gold nanowires.

Effect of substitutional and vacancy defects on the electrical and mechanical properties of 2D-hexagonal boron nitride.

Designing a novel material with considerable nonlinear optical responses based on the bicorannulenyl molecule.

Approximate energy spectra of improved generalized Mobius square potential (IGMSP) for some diatomic hydride molecules.

Theoretical study of CO<sub>2</sub> hydrogenation on Cu surfaces.

Computational investigation of cobalt and copper bis (oxothiolene) complexes as an alternative for olefin purification.

Inverse in silico–in vitro fishing of unexpected paroxetine kinase targets from tumor druggable kinome.

Investigation on mechanical behaviors of Cu-Ni binary alloy nanopillars: a molecular dynamics study.

Radial distribution function for liquid gallium from experimental structure factor: a Hopfield neural network approach.

Novel B-C binary fullerenes following the isolated B<sub>4</sub>C<sub>3</sub> hexagonal pyramid rule.