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The binding of heparin to spike glycoprotein inhibits SARS-CoV-2 infection by three mechanisms

The Journal of biological chemistry, 2022-02, Vol.298 (2), p.101507-101507, Article 101507

2022

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Editorial: The Journal of Molecular Recognition: Changing of the guard

Journal of molecular recognition, 2024-05, Vol.37 (3), p.e3081-n/a

Wade, Rebecca C.

2024

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Recent progress in molecular simulation methods for drug binding kinetics

Current opinion in structural biology, 2020-10, Vol.64, p.126-133

2020

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Modeling and simulation of protein–surface interactions: achievements and challenges

Quarterly reviews of biophysics, 2016-01, Vol.49, p.e4-e4, Article e4

2016

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The Shape of Protein Crowders is a Major Determinant of Protein Diffusion

Biophysical journal, 2013-04, Vol.104 (7), p.1576-1584

2013

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Protein Binding Pocket Dynamics

Accounts of chemical research, 2016-05, Vol.49 (5), p.809-815

2016

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New approaches for computing ligand–receptor binding kinetics

Current opinion in structural biology, 2018-04, Vol.49, p.1-10

2018

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Cognitive Outcomes of Children Born Extremely or Very Preterm Since the 1990s and Associated Risk Factors: A Meta-analysis and Meta-regression

JAMA pediatrics, 2018-04, Vol.172 (4), p.361

2018

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A workflow for exploring ligand dissociation from a macromolecule: Efficient random acceleration molecular dynamics simulation and interaction fingerprint analysis of ligand trajectories

The Journal of chemical physics, 2020-09, Vol.153 (12), p.125102-125102

2020

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Structure and dynamics of the membrane-bound cytochrome P450 2C9

PLoS computational biology, 2011-08, Vol.7 (8), p.e1002152-e1002152

2011

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The accomplices: Heparan sulfates and N-glycans foster SARS-CoV-2 spike:ACE2 receptor binding and virus priming

Proceedings of the National Academy of Sciences - PNAS, 2024-10, Vol.121 (43), p.e2404892121

2024

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Inter-subunit interactions drive divergent dynamics in mammalian and Plasmodium actin filaments

PLoS biology, 2018-07, Vol.16 (7), p.e2005345-e2005345

2018

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PfCRT mutations conferring piperaquine resistance in falciparum malaria shape the kinetics of quinoline drug binding and transport

PLoS pathogens, 2023-06, Vol.19 (6), p.e1011436-e1011436

2023

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Scaling Protein–Water Interactions in the Martini 3 Coarse-Grained Force Field to Simulate Transmembrane Helix Dimers in Different Lipid Environments

Journal of chemical theory and computation, 2023-04, Vol.19 (7), p.2109-2119

2023

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G Protein-Coupled Receptor–Ligand Dissociation Rates and Mechanisms from τRAMD Simulations

Journal of chemical theory and computation, 2021-10, Vol.17 (10), p.6610-6623

2021

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Multiresolution molecular dynamics simulations reveal the interplay between conformational variability and functional interactions in membrane‐bound cytochrome P450 2B4

Protein science, 2024-10, Vol.33 (10), p.e5165-n/a

2024

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Chromatosome Structure and Dynamics from Molecular Simulations

Annual review of physical chemistry, 2020-04, Vol.71 (1), p.101-119

2020

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Evolution of an intricate J-protein network driving protein disaggregation in eukaryotes

eLife, 2017-05, Vol.6

2017

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Prediction of the Drug–Target Binding Kinetics for Flexible Proteins by Comparative Binding Energy Analysis

Journal of chemical information and modeling, 2021-07, Vol.61 (7), p.3708-3721

2021

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Regulation of adenylyl cyclase 5 in striatal neurons confers the ability to detect coincident neuromodulatory signals

PLoS computational biology, 2019-10, Vol.15 (10), p.e1007382

2019

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Estimation of Drug-Target Residence Times by τ‑Random Acceleration Molecular Dynamics Simulations

Journal of chemical theory and computation, 2018-07, Vol.14 (7), p.3859-3869

2018

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Crucial HSP70 co-chaperone complex unlocks metazoan protein disaggregation

Nature (London), 2015-08, Vol.524 (7564), p.247-251

2015

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Dependence of Chromatosome Structure on Linker Histone Sequence and Posttranslational Modification

Biophysical journal, 2018-05, Vol.114 (10), p.2363-2375

2018

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Atomic Detail Brownian Dynamics Simulations of Concentrated Protein Solutions with a Mean Field Treatment of Hydrodynamic Interactions

The journal of physical chemistry. B, 2012-07, Vol.116 (29), p.8523-8533

2012

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Kinetics for Drug Discovery: an industry-driven effort to target drug residence time

Drug discovery today, 2017-06, Vol.22 (6), p.896-911

2017

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The binding of heparin to spike glycoprotein inhibits SARS-CoV-2 infection by three mechanisms

Editorial: The Journal of Molecular Recognition: Changing of the guard

Recent progress in molecular simulation methods for drug binding kinetics

Modeling and simulation of protein–surface interactions: achievements and challenges

The Shape of Protein Crowders is a Major Determinant of Protein Diffusion

Protein Binding Pocket Dynamics

New approaches for computing ligand–receptor binding kinetics

Cognitive Outcomes of Children Born Extremely or Very Preterm Since the 1990s and Associated Risk Factors: A Meta-analysis and Meta-regression

A workflow for exploring ligand dissociation from a macromolecule: Efficient random acceleration molecular dynamics simulation and interaction fingerprint analysis of ligand trajectories

Structure and dynamics of the membrane-bound cytochrome P450 2C9

The accomplices: Heparan sulfates and N-glycans foster SARS-CoV-2 spike:ACE2 receptor binding and virus priming

Inter-subunit interactions drive divergent dynamics in mammalian and Plasmodium actin filaments

PfCRT mutations conferring piperaquine resistance in falciparum malaria shape the kinetics of quinoline drug binding and transport

Scaling Protein–Water Interactions in the Martini 3 Coarse-Grained Force Field to Simulate Transmembrane Helix Dimers in Different Lipid Environments

G Protein-Coupled Receptor–Ligand Dissociation Rates and Mechanisms from τRAMD Simulations

Multiresolution molecular dynamics simulations reveal the interplay between conformational variability and functional interactions in membrane‐bound cytochrome P450 2B4

Chromatosome Structure and Dynamics from Molecular Simulations

Evolution of an intricate J-protein network driving protein disaggregation in eukaryotes

Prediction of the Drug–Target Binding Kinetics for Flexible Proteins by Comparative Binding Energy Analysis

Regulation of adenylyl cyclase 5 in striatal neurons confers the ability to detect coincident neuromodulatory signals

Estimation of Drug-Target Residence Times by τ‑Random Acceleration Molecular Dynamics Simulations

Crucial HSP70 co-chaperone complex unlocks metazoan protein disaggregation

Dependence of Chromatosome Structure on Linker Histone Sequence and Posttranslational Modification

Atomic Detail Brownian Dynamics Simulations of Concentrated Protein Solutions with a Mean Field Treatment of Hydrodynamic Interactions

Kinetics for Drug Discovery: an industry-driven effort to target drug residence time

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