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Molecular mechanical study of halogen bonding in drug discovery
Molecular mechanical study of halogen bonding in drug discovery
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Molecular mechanical study of halogen bonding in drug discovery

Ibrahim, Mahmoud A. A.

Journal of computational chemistry, 2011-09, Vol.32 (12), p.2564-2574 [Periódico revisado por pares]

Hoboken: Wiley Subscription Services, Inc., A Wiley Company

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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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Predicting antibiotic resistance in complex protein targets using alchemical free energy methods
Predicting antibiotic resistance in complex protein targets using alchemical free energy methods
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Predicting antibiotic resistance in complex protein targets using alchemical free energy methods

Brankin, Alice E. ; Fowler, Philip W.

Journal of computational chemistry, 2022-10, Vol.43 (26), p.1771-1782 [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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4
Structure-based design of promising natural products to inhibit thymidylate kinase from Monkeypox virus and validation using free energy calculations
Structure-based design of promising natural products to inhibit thymidylate kinase from Monkeypox virus and validation using free energy calculations
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Structure-based design of promising natural products to inhibit thymidylate kinase from Monkeypox virus and validation using free energy calculations

Khan, Abbas ; Adil, Shoaib ; Qudsia, Hafiza Ayesha ; Waheed, Yasir ; Alshabrmi, Fahad M. ; Wei, Dong-Qing

Computers in biology and medicine, 2023-05, Vol.158, p.106797-106797, Article 106797 [Periódico revisado por pares]

United States: Elsevier Ltd

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5
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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6
Ab initio quantum mechanical study of the binding energies of human estrogen receptor α with its ligands: An application of fragment molecular orbital method
Ab initio quantum mechanical study of the binding energies of human estrogen receptor α with its ligands: An application of fragment molecular orbital method
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Ab initio quantum mechanical study of the binding energies of human estrogen receptor α with its ligands: An application of fragment molecular orbital method

Fukuzawa, Kaori ; Kitaura, Kazuo ; Uebayasi, Masami ; Nakata, Kotoko ; Kaminuma, Tsuguchika ; Nakano, Tatsuya

Journal of computational chemistry, 2005-01, Vol.26 (1), p.1-10 [Periódico revisado por pares]

New York: John Wiley & Sons, Inc

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7
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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8
Bioinformatics insights into CENP-T and CENP-W protein-protein interaction disruptive amino acid substitution in the CENP-T-W complex
Bioinformatics insights into CENP-T and CENP-W protein-protein interaction disruptive amino acid substitution in the CENP-T-W complex
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Bioinformatics insights into CENP-T and CENP-W protein-protein interaction disruptive amino acid substitution in the CENP-T-W complex

Mohanty, Suryakanta ; Bhadane, Rajendra ; Kumar, Shashank

Journal of cellular biochemistry, 2023-11, Vol.124 (11), p.1870-1885 [Periódico revisado por pares]

United States: Wiley Subscription Services, Inc

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9
Unveiling the Inhibitory Potentials of Peptidomimetic Azanitriles and Pyridyl Esters towards SARS-CoV-2 Main Protease: A Molecular Modelling Investigation
Unveiling the Inhibitory Potentials of Peptidomimetic Azanitriles and Pyridyl Esters towards SARS-CoV-2 Main Protease: A Molecular Modelling Investigation
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Unveiling the Inhibitory Potentials of Peptidomimetic Azanitriles and Pyridyl Esters towards SARS-CoV-2 Main Protease: A Molecular Modelling Investigation

Mushebenge, Aganze G ; Ugbaja, Samuel C ; Mtambo, Sphamandla E ; Ntombela, Thandokuhle ; Metu, Joy I ; Babayemi, Oludotun ; Chima, Joy I ; Appiah-Kubi, Patrick ; Odugbemi, Adeshina I ; Ntuli, Mthobisi L ; Khan, Rene ; Kumalo, Hezekiel M

Molecules (Basel, Switzerland), 2023-03, Vol.28 (6), p.2641 [Periódico revisado por pares]

Switzerland: MDPI AG

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10
Investigation of binding mechanism and downregulation of elacestrant for wild and L536S mutant estrogen receptor‐α through molecular dynamics simulation and binding free energy analysis
Investigation of binding mechanism and downregulation of elacestrant for wild and L536S mutant estrogen receptor‐α through molecular dynamics simulation and binding free energy analysis
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Investigation of binding mechanism and downregulation of elacestrant for wild and L536S mutant estrogen receptor‐α through molecular dynamics simulation and binding free energy analysis

Chinnasamy, Kalaiarasi ; Saravanan, Manjula ; Poomani, Kumaradhas

Journal of computational chemistry, 2020-01, Vol.41 (2), p.97-109 [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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