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Combined Molecular Dynamics Simulation–Molecular-Thermodynamic Theory Framework for Predicting Surface Tensions
Combined Molecular Dynamics Simulation–Molecular-Thermodynamic Theory Framework for Predicting Surface Tensions
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Combined Molecular Dynamics Simulation–Molecular-Thermodynamic Theory Framework for Predicting Surface Tensions

Sresht, Vishnu ; Lewandowski, Eric P ; Blankschtein, Daniel ; Jusufi, Arben

Langmuir, 2017-08, Vol.33 (33), p.8319-8329 [Periódico revisado por pares]

United States: American Chemical Society

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2
Molecular Dynamics Simulation
Molecular Dynamics Simulation
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Molecular Dynamics Simulation

MDPI - Multidisciplinary Digital Publishing Institute 2014

Acesso online

3
Binding interaction of glyphosate with glyphosate oxidoreductase and C–P lyase: Molecular docking and molecular dynamics simulation studies
Binding interaction of glyphosate with glyphosate oxidoreductase and C–P lyase: Molecular docking and molecular dynamics simulation studies
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Binding interaction of glyphosate with glyphosate oxidoreductase and C–P lyase: Molecular docking and molecular dynamics simulation studies

Bhatt, Pankaj ; Joshi, Tushar ; Bhatt, Kalpana ; Zhang, Wenping ; Huang, Yaohua ; Chen, Shaohua

Journal of hazardous materials, 2021-05, Vol.409, p.124927, Article 124927 [Periódico revisado por pares]

Netherlands: Elsevier B.V

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4
Molecular Dynamics Simulation: Fundamentals and Applications
Molecular Dynamics Simulation: Fundamentals and Applications
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Molecular Dynamics Simulation: Fundamentals and Applications

Zhou, Kun ; Liu, Bo

Elsevier 2022

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5
Evaluation of green tea polyphenols as novel corona virus (SARS CoV-2) main protease (Mpro) inhibitors - an in silico docking and molecular dynamics simulation study
Evaluation of green tea polyphenols as novel corona virus (SARS CoV-2) main protease (Mpro) inhibitors - an in silico docking and molecular dynamics simulation study
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Evaluation of green tea polyphenols as novel corona virus (SARS CoV-2) main protease (Mpro) inhibitors - an in silico docking and molecular dynamics simulation study

Ghosh, Rajesh ; Chakraborty, Ayon ; Biswas, Ashis ; Chowdhuri, Snehasis

Journal of biomolecular structure & dynamics, 2021-08, Vol.39 (12), p.4362-4374 [Periódico revisado por pares]

Taylor & Francis

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6
Performance characteristics of asphalt materials based on molecular dynamics simulation – A review
Performance characteristics of asphalt materials based on molecular dynamics simulation – A review
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Performance characteristics of asphalt materials based on molecular dynamics simulation – A review

Chen, Zixuan ; Pei, Jianzhong ; Li, Rui ; Xiao, Feipeng

Construction & building materials, 2018-11, Vol.189, p.695-710 [Periódico revisado por pares]

Elsevier Ltd

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7
Thyroid Disruption by Bisphenol S Analogues via Thyroid Hormone Receptor β: in Vitro, in Vivo, and Molecular Dynamics Simulation Study
Thyroid Disruption by Bisphenol S Analogues via Thyroid Hormone Receptor β: in Vitro, in Vivo, and Molecular Dynamics Simulation Study
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Thyroid Disruption by Bisphenol S Analogues via Thyroid Hormone Receptor β: in Vitro, in Vivo, and Molecular Dynamics Simulation Study

Lu, Liping ; Zhan, Tingjie ; Ma, Mei ; Xu, Chao ; Wang, Jingpeng ; Zhang, Chunlong ; Liu, Weiping ; Zhuang, Shulin

Environmental science & technology, 2018-06, Vol.52 (11), p.6617-6625 [Periódico revisado por pares]

United States: American Chemical Society

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8
3D-QSAR, molecular docking, and molecular dynamics simulation study of thieno[3,2-]pyrrole-5-carboxamide derivatives as LSD1 inhibitors
3D-QSAR, molecular docking, and molecular dynamics simulation study of thieno[3,2-]pyrrole-5-carboxamide derivatives as LSD1 inhibitors
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3D-QSAR, molecular docking, and molecular dynamics simulation study of thieno[3,2-]pyrrole-5-carboxamide derivatives as LSD1 inhibitors

Xu, Yongtao ; He, Zihao ; Liu, Hongyi ; Chen, Yifan ; Gao, Yunlong ; Zhang, Songjie ; Wang, Meiting ; Lu, Xiaoyuan ; Wang, Chang ; Zhao, Zongya ; Liu, Yan ; Zhao, Junqiang ; Yu, Yi ; Yang, Min

RSC advances, 2020-02, Vol.1 (12), p.6927-6943 [Periódico revisado por pares]

England: Royal Society of Chemistry

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9
Study on simultaneous binding of resveratrol and curcumin to β-lactoglobulin: Multi-spectroscopic, molecular docking and molecular dynamics simulation approaches
Study on simultaneous binding of resveratrol and curcumin to β-lactoglobulin: Multi-spectroscopic, molecular docking and molecular dynamics simulation approaches
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Study on simultaneous binding of resveratrol and curcumin to β-lactoglobulin: Multi-spectroscopic, molecular docking and molecular dynamics simulation approaches

Zhang, Xiaoge ; Lu, Yingcong ; Zhao, Ru ; Wang, Ce ; Wang, Cuina ; Zhang, Tiehua

Food hydrocolloids, 2022-03, Vol.124, p.107331, Article 107331 [Periódico revisado por pares]

Elsevier Ltd

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10
Simplified Y6‐Based Nonfullerene Acceptors: In‐Depth Study on Molecular Structure–Property Relation, Molecular Dynamics Simulation, and Charge Dynamics
Simplified Y6‐Based Nonfullerene Acceptors: In‐Depth Study on Molecular Structure–Property Relation, Molecular Dynamics Simulation, and Charge Dynamics
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Simplified Y6‐Based Nonfullerene Acceptors: In‐Depth Study on Molecular Structure–Property Relation, Molecular Dynamics Simulation, and Charge Dynamics

Yuk, Dohun ; Jee, Min Hun ; Koh, Chang Woo ; Park, Won‐Woo ; Ryu, Hwa Sook ; Lee, Dongchan ; Cho, Shinuk ; Rasool, Shafket ; Park, Sungnam ; Kwon, Oh‐Hoon ; Kim, Jin Young ; Woo, Han Young

Small (Weinheim an der Bergstrasse, Germany), 2023-03, Vol.19 (10), p.e2206547-n/a [Periódico revisado por pares]

Germany: Wiley Subscription Services, Inc

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Deste Autor:

  1. Ribeiro, M
  2. Ito, A
  3. Siqueira, L
  4. Fuzo, C
  5. Costa, L

Neste Assunto:

  1. Science & Technology
  2. Physical Sciences
  3. Chemistry
  4. Physics
  5. Life Sciences & Biomedicine

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