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Refinado por: Base de dados/Biblioteca: Academic Search Premier remover assunto: Technology remover Physical Chemistry remover Computer Science remover
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1
Is there a common allosteric binding site for G-protein coupled receptors?
Is there a common allosteric binding site for G-protein coupled receptors?
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Is there a common allosteric binding site for G-protein coupled receptors?

Malik, Faisal ; Li, Zhijun

Journal of computer-aided molecular design, 2022-06, Vol.36 (6), p.405-413 [Periódico revisado por pares]

Cham: Springer International Publishing

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2
Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4
Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4
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Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4

El Khoury, Léa ; Santos-Martins, Diogo ; Sasmal, Sukanya ; Eberhardt, Jérôme ; Bianco, Giulia ; Ambrosio, Francesca Alessandra ; Solis-Vasquez, Leonardo ; Koch, Andreas ; Forli, Stefano ; Mobley, David L.

Journal of computer-aided molecular design, 2019-12, Vol.33 (12), p.1011-1020 [Periódico revisado por pares]

Cham: Springer International Publishing

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3
Enhancing water sampling of buried binding sites using nonequilibrium candidate Monte Carlo
Enhancing water sampling of buried binding sites using nonequilibrium candidate Monte Carlo
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Enhancing water sampling of buried binding sites using nonequilibrium candidate Monte Carlo

Bergazin, Teresa Danielle ; Ben-Shalom, Ido Y. ; Lim, Nathan M. ; Gill, Sam C. ; Gilson, Michael K. ; Mobley, David L.

Journal of computer-aided molecular design, 2021-02, Vol.35 (2), p.167-177 [Periódico revisado por pares]

Cham: Springer International Publishing

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4
Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset
Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset
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Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset

Shirts, Michael R. ; Klein, Christoph ; Swails, Jason M. ; Yin, Jian ; Gilson, Michael K. ; Mobley, David L. ; Case, David A. ; Zhong, Ellen D.

Journal of computer-aided molecular design, 2017-01, Vol.31 (1), p.147-161 [Periódico revisado por pares]

Cham: Springer International Publishing

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5
Ligand docking and binding site analysis with PyMOL and Autodock/Vina
Ligand docking and binding site analysis with PyMOL and Autodock/Vina
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Ligand docking and binding site analysis with PyMOL and Autodock/Vina

Seeliger, Daniel ; de Groot, Bert L.

Journal of computer-aided molecular design, 2010-05, Vol.24 (5), p.417-422 [Periódico revisado por pares]

Dordrecht: Springer Netherlands

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6
D3R grand challenge 2015: Evaluation of protein–ligand pose and affinity predictions
D3R grand challenge 2015: Evaluation of protein–ligand pose and affinity predictions
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D3R grand challenge 2015: Evaluation of protein–ligand pose and affinity predictions

Gathiaka, Symon ; Liu, Shuai ; Chiu, Michael ; Yang, Huanwang ; Stuckey, Jeanne A. ; Kang, You Na ; Delproposto, Jim ; Kubish, Ginger ; Dunbar, James B. ; Carlson, Heather A. ; Burley, Stephen K. ; Walters, W. Patrick ; Amaro, Rommie E. ; Feher, Victoria A. ; Gilson, Michael K.

Journal of computer-aided molecular design, 2016-09, Vol.30 (9), p.651-668 [Periódico revisado por pares]

Cham: Springer International Publishing

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7
eFindSite: Improved prediction of ligand binding sites in protein models using meta-threading, machine learning and auxiliary ligands
eFindSite: Improved prediction of ligand binding sites in protein models using meta-threading, machine learning and auxiliary ligands
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eFindSite: Improved prediction of ligand binding sites in protein models using meta-threading, machine learning and auxiliary ligands

Brylinski, Michal ; Feinstein, Wei P.

Journal of computer-aided molecular design, 2013-06, Vol.27 (6), p.551-567 [Periódico revisado por pares]

Dordrecht: Springer Netherlands

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8
D3R Grand Challenge 3: blind prediction of protein–ligand poses and affinity rankings
D3R Grand Challenge 3: blind prediction of protein–ligand poses and affinity rankings
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D3R Grand Challenge 3: blind prediction of protein–ligand poses and affinity rankings

Gaieb, Zied ; Parks, Conor D. ; Chiu, Michael ; Yang, Huanwang ; Shao, Chenghua ; Walters, W. Patrick ; Lambert, Millard H. ; Nevins, Neysa ; Bembenek, Scott D. ; Ameriks, Michael K. ; Mirzadegan, Tara ; Burley, Stephen K. ; Amaro, Rommie E. ; Gilson, Michael K.

Journal of computer-aided molecular design, 2019-01, Vol.33 (1), p.1-18 [Periódico revisado por pares]

Cham: Springer International Publishing

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9
Assessing the performance of three resveratrol in binding with SIRT1 by molecular dynamics simulation and MM/GBSA methods: the weakest binding of resveratrol 3 to SIRT1 triggers a possibility of dissociation from its binding site
Assessing the performance of three resveratrol in binding with SIRT1 by molecular dynamics simulation and MM/GBSA methods: the weakest binding of resveratrol 3 to SIRT1 triggers a possibility of dissociation from its binding site
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Assessing the performance of three resveratrol in binding with SIRT1 by molecular dynamics simulation and MM/GBSA methods: the weakest binding of resveratrol 3 to SIRT1 triggers a possibility of dissociation from its binding site

Chen, Han ; Wang, Yan ; Gao, Zheng ; Yang, Wen ; Gao, Jian

Journal of computer-aided molecular design, 2019-04, Vol.33 (4), p.437-446 [Periódico revisado por pares]

Cham: Springer International Publishing

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10
Mycobacterium tuberculosis serine/threonine protein kinases: structural information for the design of their specific ATP-competitive inhibitors
Mycobacterium tuberculosis serine/threonine protein kinases: structural information for the design of their specific ATP-competitive inhibitors
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Mycobacterium tuberculosis serine/threonine protein kinases: structural information for the design of their specific ATP-competitive inhibitors

Caballero, Julio ; Morales-Bayuelo, Alejandro ; Navarro-Retamal, Carlos

Journal of computer-aided molecular design, 2018-12, Vol.32 (12), p.1315-1336 [Periódico revisado por pares]

Cham: Springer International Publishing

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Assunto 

  1. Binding Sites  (359)
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