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OpenMM 7: Rapid development of high performance algorithms for molecular dynamics
OpenMM 7: Rapid development of high performance algorithms for molecular dynamics
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OpenMM 7: Rapid development of high performance algorithms for molecular dynamics

Eastman, Peter ; Swails, Jason ; Chodera, John D ; McGibbon, Robert T ; Zhao, Yutong ; Beauchamp, Kyle A ; Wang, Lee-Ping ; Simmonett, Andrew C ; Harrigan, Matthew P ; Stern, Chaya D ; Wiewiora, Rafal P ; Brooks, Bernard R ; Pande, Vijay S Gentleman, Robert

PLoS computational biology, 2017-07, Vol.13 (7), p.e1005659-e1005659 [Periódico revisado por pares]

United States: Public Library of Science

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Benchmarking the ability of novel compounds to inhibit SARS-CoV-2 main protease using steered molecular dynamics simulations
Benchmarking the ability of novel compounds to inhibit SARS-CoV-2 main protease using steered molecular dynamics simulations
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Benchmarking the ability of novel compounds to inhibit SARS-CoV-2 main protease using steered molecular dynamics simulations

Singh, Rahul ; Bhardwaj, Vijay Kumar ; Das, Pralay ; Bhattacherjee, Dhananjay ; Zyryanov, Grigory V. ; Purohit, Rituraj

Computers in biology and medicine, 2022-07, Vol.146, p.105572-105572, Article 105572 [Periódico revisado por pares]

United States: Elsevier Ltd

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3
Phytochemicals-based targeting RdRp and main protease of SARS-CoV-2 using docking and steered molecular dynamic simulation: A promising therapeutic approach for Tackling COVID-19
Phytochemicals-based targeting RdRp and main protease of SARS-CoV-2 using docking and steered molecular dynamic simulation: A promising therapeutic approach for Tackling COVID-19
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Phytochemicals-based targeting RdRp and main protease of SARS-CoV-2 using docking and steered molecular dynamic simulation: A promising therapeutic approach for Tackling COVID-19

Parihar, Arpana ; Sonia, Zannatul Ferdous ; Akter, Farjana ; Ali, Md Ackas ; Hakim, Fuad Taufiqul ; Hossain, Md Shahadat

Computers in biology and medicine, 2022-06, Vol.145, p.105468-105468, Article 105468 [Periódico revisado por pares]

United States: Elsevier Ltd

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4
De novo design of novel protease inhibitor candidates in the treatment of SARS-CoV-2 using deep learning, docking, and molecular dynamic simulations
De novo design of novel protease inhibitor candidates in the treatment of SARS-CoV-2 using deep learning, docking, and molecular dynamic simulations
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De novo design of novel protease inhibitor candidates in the treatment of SARS-CoV-2 using deep learning, docking, and molecular dynamic simulations

Arshia, Amir Hossein ; Shadravan, Shayan ; Solhjoo, Aida ; Sakhteman, Amirhossein ; Sami, Ashkan

Computers in biology and medicine, 2021-12, Vol.139, p.104967-104967, Article 104967 [Periódico revisado por pares]

United States: Elsevier Ltd

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5
Hippocampal Microcircuits: A Computational Modeler's Resource Book
Hippocampal Microcircuits: A Computational Modeler's Resource Book
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Hippocampal Microcircuits: A Computational Modeler's Resource Book

Cutsuridis, Vassilis ; Graham, Bruce ; Cobb, Stuart ; Vida, Imre Vida, Imre ; Cobb, Stuart ; Cutsuridis, Vassilis ; Graham, Bruce

New York, NY: Springer 2010

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6
Biomolecular Simulations: Methods and Protocols
Biomolecular Simulations: Methods and Protocols
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Biomolecular Simulations: Methods and Protocols

Bonomi, Massimiliano ; Camilloni, Carlo Bonomi, Massimiliano ; Camilloni, Carlo

New York, NY: Springer New York 2019

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7
Detailed simulations of cell biology with Smoldyn 2.1
Detailed simulations of cell biology with Smoldyn 2.1
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Detailed simulations of cell biology with Smoldyn 2.1

Andrews, Steven S ; Addy, Nathan J ; Brent, Roger ; Arkin, Adam P Sauro, Herbert M.

PLoS computational biology, 2010-03, Vol.6 (3), p.e1000705-e1000705 [Periódico revisado por pares]

United States: Public Library of Science

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8
Simulation of the undiseased human cardiac ventricular action potential: model formulation and experimental validation
Simulation of the undiseased human cardiac ventricular action potential: model formulation and experimental validation
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Simulation of the undiseased human cardiac ventricular action potential: model formulation and experimental validation

O'Hara, Thomas ; Virág, László ; Varró, András ; Rudy, Yoram McCulloch, Andrew D.

PLoS computational biology, 2011-05, Vol.7 (5), p.e1002061-e1002061 [Periódico revisado por pares]

United States: Public Library of Science

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9
Identification of novel discoidin domain receptor 1 (DDR1) inhibitors using E-pharmacophore modeling, structure-based virtual screening, molecular dynamics simulation and MM-GBSA approaches
Identification of novel discoidin domain receptor 1 (DDR1) inhibitors using E-pharmacophore modeling, structure-based virtual screening, molecular dynamics simulation and MM-GBSA approaches
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Identification of novel discoidin domain receptor 1 (DDR1) inhibitors using E-pharmacophore modeling, structure-based virtual screening, molecular dynamics simulation and MM-GBSA approaches

Nada, Hossam ; Lee, Kyeong ; Gotina, Lizaveta ; Pae, Ae Nim ; Elkamhawy, Ahmed

Computers in biology and medicine, 2022-03, Vol.142, p.105217-105217, Article 105217 [Periódico revisado por pares]

United States: Elsevier Ltd

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10
Simulation of calcium signaling in fine astrocytic processes: Effect of spatial properties on spontaneous activity
Simulation of calcium signaling in fine astrocytic processes: Effect of spatial properties on spontaneous activity
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Simulation of calcium signaling in fine astrocytic processes: Effect of spatial properties on spontaneous activity

Denizot, Audrey ; Arizono, Misa ; Nägerl, U Valentin ; Soula, Hédi ; Berry, Hugues Jolivet, Renaud Blaise

PLoS computational biology, 2019-08, Vol.15 (8), p.e1006795-e1006795 [Periódico revisado por pares]

United States: Public Library of Science

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