Molecular Simulation, Volume 48, Issue 12 (2022)

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Molecular Simulation, Volume 48, Issue 12 (2022)

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Articles

Article
Nucleation and relaxation processes in weak solutions: molecular dynamics simulation
Vladimir G. Baidakov, Sergey P. Protsenko & Vasiliy M. Bryukhanov
Pages: 1051-1061
Published online: 22 Apr 2022
AbstractforNucleation and relaxation processes in weak solutions: molecular dynamics simulation | Full Text | References | PDF (1.9 MB) | EPUB
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Article
Free energy calculations in associative polymers using molecular dynamics
B. Quiroz-Hernández, J. Castillo-Tejas & O. Manero
Pages: 1062-1071
Published online: 20 Apr 2022
AbstractforFree energy calculations in associative polymers using molecular dynamics | Full Text | References | PDF (13.1 MB) | EPUB
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Article
Molecular dynamics simulations of friction behaviours on nano-textured silicon surfaces
Yimeng Xu, Pengzhe Zhu, Rao Li & Zhihua Yin
Pages: 1072-1080
Published online: 22 Apr 2022
AbstractforMolecular dynamics simulations of friction behaviours on nano-textured silicon surfaces | Full Text | References | PDF (2.4 MB) | EPUB | Supplemental
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Article
Structure-Based Virtual Screening, Molecular Docking, Molecular Dynamics Simulation and Pharmacokinetic modelling of Cyclooxygenase-2 (COX-2) inhibitor for the clinical treatment of Colorectal Cancer
Manasi Yadav, Mohnad Abdalla, Maddala Madhavi, Ishita Chopra, Anushka Bhrdwaj, Lovely Soni, Uzma Shaheen, Leena Prajapati, Megha Sharma, Mayank Singh Sikarwar, Sarah Albogami, Tajamul Hussain, Anuraj Nayarisseri & Sanjeev Kumar Singh
Pages: 1081-1101
Published online: 27 Apr 2022
AbstractforStructure-Based Virtual Screening, Molecular Docking, Molecular Dynamics Simulation and Pharmacokinetic modelling of Cyclooxygenase-2 (COX-2) inhibitor for the clinical treatment of Colorectal Cancer | Full Text | References | PDF (5.8 MB) | EPUB
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Article
Theoretical study on aggregation-induced emission of new multi-layer 3D chiral molecules
Chenxi Qu, Shuang Deng, Qi Cheng, Yinchun Jiao, Zilong Tang & Wanqiang Liu
Pages: 1102-1111
Published online: 02 May 2022
AbstractforTheoretical study on aggregation-induced emission of new multi-layer 3D chiral molecules | Full Text | References | PDF (2 MB) | EPUB | Supplemental
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Article
Homogeneous nucleation in supercooled liquid water. Determination of ice germ size and activation energy barrier in Molecular Dynamics simulations
Rodolfo G. Pereyra, Paolo Sebastianelli & Eldo E. Ávila
Pages: 1112-1121
Published online: 02 May 2022
AbstractforHomogeneous nucleation in supercooled liquid water. Determination of ice germ size and activation energy barrier in Molecular Dynamics simulations | Full Text | References | PDF (2.4 MB) | EPUB
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Article
Quantum chemistry study in metallophilic interactions on complexes based in Au(I)-Pb(II) and Au(I)-Bi(III)
Daniel Santibañez & Fernando Mendizabal
Pages: 1122-1132
Published online: 29 Apr 2022
AbstractforQuantum chemistry study in metallophilic interactions on complexes based in Au(I)-Pb(II) and Au(I)-Bi(III) | Full Text | References | PDF (2.2 MB) | EPUB | Supplemental
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Article
On the synergistic effect of asphaltene and surfactant to reduce n-dodecane–water interfacial tension: insights from molecular dynamics simulations
Baoliang Peng, Shaofei Xiao, Yuanyuan Wang, Zhou Qu, Lingfang Yuan, Weidong Liu, Qingfeng Hou, Xianqiong Tang & Yong Pei
Pages: 1133-1142
Published online: 17 May 2022
AbstractforOn the synergistic effect of asphaltene and surfactant to reduce n-dodecane–water interfacial tension: insights from molecular dynamics simulations | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
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