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Designing and theoretical study of fluorinated small molecule donor materials for organic solar cells
Designing and theoretical study of fluorinated small molecule donor materials for organic solar cells
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Designing and theoretical study of fluorinated small molecule donor materials for organic solar cells

Mubashar, Usama ; Farhat, Afifa ; Khera, Rasheed Ahmad ; Iqbal, Naseem ; Saleem, Rabia ; Iqbal, Javed

Journal of molecular modeling, 2021-07, Vol.27 (7), p.216-216, Article 216 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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An Effective MM/GBSA Protocol for Absolute Binding Free Energy Calculations: A Case Study on SARS-CoV-2 Spike Protein and the Human ACE2 Receptor
An Effective MM/GBSA Protocol for Absolute Binding Free Energy Calculations: A Case Study on SARS-CoV-2 Spike Protein and the Human ACE2 Receptor
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An Effective MM/GBSA Protocol for Absolute Binding Free Energy Calculations: A Case Study on SARS-CoV-2 Spike Protein and the Human ACE2 Receptor

Forouzesh, Negin ; Mishra, Nikita

Molecules (Basel, Switzerland), 2021-04, Vol.26 (8), p.2383 [Periódico revisado por pares]

Switzerland: MDPI AG

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Theoretical Study of the Exciton Binding Energy and Exciton Absorption in Different Hyperbolic-Type Quantum Wells under Applied Electric, Magnetic, and Intense Laser Fields
Theoretical Study of the Exciton Binding Energy and Exciton Absorption in Different Hyperbolic-Type Quantum Wells under Applied Electric, Magnetic, and Intense Laser Fields
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Theoretical Study of the Exciton Binding Energy and Exciton Absorption in Different Hyperbolic-Type Quantum Wells under Applied Electric, Magnetic, and Intense Laser Fields

Yücel, Melike Behiye ; Sari, Huseyin ; Duque, Carlos M. ; Duque, Carlos A. ; Kasapoglu, Esin

International journal of molecular sciences, 2022-09, Vol.23 (19), p.11429 [Periódico revisado por pares]

Basel: MDPI AG

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4
Relative Stability of Boron Planar Clusters in Diatomic Molecular Model
Relative Stability of Boron Planar Clusters in Diatomic Molecular Model
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Relative Stability of Boron Planar Clusters in Diatomic Molecular Model

Chkhartishvili, Levan

Molecules (Basel, Switzerland), 2022-02, Vol.27 (5), p.1469 [Periódico revisado por pares]

Switzerland: MDPI AG

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The slow but steady rise of binding free energy calculations in drug discovery
The slow but steady rise of binding free energy calculations in drug discovery
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The slow but steady rise of binding free energy calculations in drug discovery

Xu, Huafeng

Journal of computer-aided molecular design, 2023-02, Vol.37 (2), p.67-74 [Periódico revisado por pares]

Cham: Springer International Publishing

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Molecular dynamics simulation, binding free energy calculation and unbinding pathway analysis on selectivity difference between FKBP51 and FKBP52: Insight into the molecular mechanism of isoform selectivity
Molecular dynamics simulation, binding free energy calculation and unbinding pathway analysis on selectivity difference between FKBP51 and FKBP52: Insight into the molecular mechanism of isoform selectivity
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Molecular dynamics simulation, binding free energy calculation and unbinding pathway analysis on selectivity difference between FKBP51 and FKBP52: Insight into the molecular mechanism of isoform selectivity

Shi, Danfeng ; Bai, Qifeng ; Zhou, Shuangyan ; Liu, Xuewei ; Liu, Huanxiang ; Yao, Xiaojun

Proteins, structure, function, and bioinformatics, 2018-01, Vol.86 (1), p.43-56 [Periódico revisado por pares]

United States: Wiley Subscription Services, Inc

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7
Application of the alchemical transfer and potential of mean force methods to the SAMPL8 host-guest blinded challenge
Application of the alchemical transfer and potential of mean force methods to the SAMPL8 host-guest blinded challenge
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Application of the alchemical transfer and potential of mean force methods to the SAMPL8 host-guest blinded challenge

Azimi, Solmaz ; Wu, Joe Z. ; Khuttan, Sheenam ; Kurtzman, Tom ; Deng, Nanjie ; Gallicchio, Emilio

Journal of computer-aided molecular design, 2022, Vol.36 (1), p.63-76 [Periódico revisado por pares]

Cham: Springer International Publishing

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8
AMOEBA binding free energies for the SAMPL7 TrimerTrip host–guest challenge
AMOEBA binding free energies for the SAMPL7 TrimerTrip host–guest challenge
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AMOEBA binding free energies for the SAMPL7 TrimerTrip host–guest challenge

Shi, Yuanjun ; Laury, Marie L. ; Wang, Zhi ; Ponder, Jay W.

Journal of computer-aided molecular design, 2021-01, Vol.35 (1), p.79-93 [Periódico revisado por pares]

Cham: Springer International Publishing

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9
Absolute Binding Free Energy Calculations for Highly Flexible Protein MDM2 and Its Inhibitors
Absolute Binding Free Energy Calculations for Highly Flexible Protein MDM2 and Its Inhibitors
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Absolute Binding Free Energy Calculations for Highly Flexible Protein MDM2 and Its Inhibitors

Singh, Nidhi ; Li, Wenjin

International journal of molecular sciences, 2020-07, Vol.21 (13), p.4765 [Periódico revisado por pares]

Switzerland: MDPI AG

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10
Tetrahydroquinoline-Isoxazole/Isoxazoline Hybrid Compounds as Potential Cholinesterases Inhibitors: Synthesis, Enzyme Inhibition Assays, and Molecular Modeling Studies
Tetrahydroquinoline-Isoxazole/Isoxazoline Hybrid Compounds as Potential Cholinesterases Inhibitors: Synthesis, Enzyme Inhibition Assays, and Molecular Modeling Studies
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Tetrahydroquinoline-Isoxazole/Isoxazoline Hybrid Compounds as Potential Cholinesterases Inhibitors: Synthesis, Enzyme Inhibition Assays, and Molecular Modeling Studies

Rodríguez Núñez, Yeray A ; Gutíerrez, Margarita ; Alzate-Morales, Jans ; Adasme-Carreño, Francisco ; Güiza, Fausto M ; Bernal, Cristian C ; Bohórquez, Arnold R Romero

International journal of molecular sciences, 2019-12, Vol.21 (1), p.5 [Periódico revisado por pares]

Switzerland: MDPI AG

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