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A combined molecular modeling study on a series of pyrazole/isoxazole based human Hsp90α inhibitors ⬇️

artículo científico publicado el 4 de marzo de 2011

A sequence‐based computational model for the prediction of the solvent accessible surface area for α‐helix and β‐barrel transmembrane residues ⬇️

artículo científico publicado el 21 de septiembre de 2011

Accurate prediction of the burial status of transmembrane residues of α-helix membrane protein by incorporating the structural and physicochemical features ⬇️

artículo científico publicado el 26 de agosto de 2010

Are the Apo Proteins Suitable for the Rational Discovery of Allosteric Drugs?

artículo científico publicado en 2018

Carbon Nanoparticles Inhibit the Aggregation of Prion Protein as Revealed by Experiments and Atomistic Simulations

artículo científico publicado en 2019

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

scientific article published on 07 February 2020

Computational Study on the Different Ligands Induced Conformation Change of β2 Adrenergic Receptor-Gs Protein Complex ⬇️

artículo científico publicado el 29 de julio de 2013

Disclosing the Mechanism of Spontaneous Aggregation and Template-Induced Misfolding of the Key Hexapeptide (PHF6) of Tau Protein Based on Molecular Dynamics Simulation

artículo científico publicado en 2019

Disclosing the Template-Induced Misfolding Mechanism of Tau Protein by Studying the Dissociation of the Boundary Chain from the Formed Tau Fibril Based on a Steered Molecular Dynamics Simulation

artículo científico publicado en 2019

Enhanced photocatalytic properties of titania–graphene nanocomposites: a density functional theory study ⬇️

artículo científico publicado el 15 de marzo de 2013

Experimental and Theoretical Insights into the Inhibition Mechanism of Prion Fibrillation by Resveratrol and its Derivatives.

artículo científico publicado en 2017

Exploring the Molecular Mechanism of Cross-Resistance to HIV-1 Integrase Strand Transfer Inhibitors by Molecular Dynamics Simulation and Residue Interaction Network Analysis ⬇️

artículo científico publicado el 20 de diciembre de 2012

Exploring the molecular basis of dsRNA recognition by NS1 protein of influenza A virus using molecular dynamics simulation and free energy calculation ⬇️

artículo científico publicado el 4 de octubre de 2011

How Does Agonist and Antagonist Binding Lead to Different Conformational Ensemble Equilibria of κ-opioid Receptor: Insight from Long-time Gaussian Accelerated Molecular Dynamics Simulation

artículo científico publicado en 2018

Importance of a crystalline water network in docking-based virtual screening: a case study of BRD4

scientific article published on 08 November 2019

In silico prediction of deleterious single amino acid polymorphisms from amino acid sequence ⬇️

artículo científico publicado el 29 de noviembre de 2010

Molecular Dynamics Simulation Study on the Binding and Stabilization Mechanism of Antiprion Compounds to the "Hot Spot" Region of PrPC.

artículo científico publicado en 2017

Molecular Dynamics Simulation and Free Energy Calculation Studies of the Binding Mechanism of Allosteric Inhibitors with p38α MAP Kinase ⬇️

artículo científico publicado el 18 de noviembre de 2011

Molecular dynamics and free energy studies on Aurora kinase A and its mutant bound with MLN8054: insight into molecular mechanism of subtype selectivity ⬇️

artículo científico publicado el 18 de septiembre de 2012

Molecular mechanism of the enhanced virulence of 2009 pandemic Influenza A (H1N1) virus from D222G mutation in the hemagglutinin: a molecular modeling study ⬇️

artículo científico publicado el 13 de mayo de 2012

Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and prime/MM–GBSA calculation ⬇️

artículo científico publicado el 29 de junio de 2011

Preparation and In vitro Evaluation of Ethosomal Total Alkaloids of Sophora alopecuroides Loaded by a Transmembrane pH-Gradient Method ⬇️

artículo científico publicado el 26 de agosto de 2010

Revealing the Positive Binding Cooperativity Mechanism between the Orthosteric and the Allosteric Antagonists of CCR2 by Metadynamics and Gaussian Accelerated Molecular Dynamics Simulations

artículo científico publicado en 2020

Structural Requirements of Isoquinolones as Novel Selective c‐Jun N‐terminal Kinase 1 Inhibitors: 2D and 3D QSAR Analyses ⬇️

artículo científico publicado el 28 de enero de 2011

Structure‐based quantitative structure‐activity relationship studies of checkpoint kinase 1 inhibitors ⬇️

artículo científico publicado el 30 de noviembre de 2010

The folding mechanism and key metastable state identification of the PrP127-147 monomer studied by molecular dynamics simulations and Markov state model analysis.

artículo científico publicado en 2017

The misfolding mechanism of the key fragment R3 of tau protein: a combined molecular dynamics simulation and Markov state model study

artículo científico publicado en 2020

Understanding the molecular basis of MK2–p38α signaling complex assembly: insights into protein–protein interaction by molecular dynamics and free energy studies ⬇️

artículo científico publicado el 30 de mayo de 2012

Understanding the molecular mechanism of the broad and potent neutralization of HIV-1 by antibody VRC01 from the perspective of molecular dynamics simulation and binding free energy calculations ⬇️

artículo científico publicado el 29 de mayo de 2012

Unraveling the Molecular Mechanism of Prion H2 C-Terminus Misfolding by Metadynamics Simulations

artículo científico publicado en 2020

pH-Induced Misfolding Mechanism of Prion Protein: Insights from Microsecond-Accelerated Molecular Dynamics Simulations

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