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Structural basis for σ1 receptor ligand recognition

Nature structural & molecular biology, 2018-10, Vol.25 (10), p.981-987

2018

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How Effectively Can Adaptive Sampling Methods Capture Spontaneous Ligand Binding?

Journal of chemical theory and computation, 2019-03, Vol.15 (3), p.2053-2063

2019

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Crystal Structure of an LSD-Bound Human Serotonin Receptor

Cell, 2017-01, Vol.168 (3), p.377-389.e12

2017

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Diverse GPCRs exhibit conserved water networks for stabilization and activation

Proceedings of the National Academy of Sciences - PNAS, 2019-02, Vol.116 (8), p.3288-3293

2019

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GAFFlipid: a General Amber Force Field for the accurate molecular dynamics simulation of phospholipid

Soft matter, 2012-01, Vol.8 (37), p.9617-9627

2012

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Paramfit: Automated optimization of force field parameters for molecular dynamics simulations

Journal of computational chemistry, 2015-01, Vol.36 (2), p.79-87

2015

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Lipid14: The Amber Lipid Force Field

Journal of chemical theory and computation, 2014-02, Vol.10 (2), p.865-879

2014

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D₄ dopamine receptor high-resolution structures enable the discovery of selective agonists

Science (American Association for the Advancement of Science), 2017-10, Vol.358 (6361), p.381-386

2017

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D 4 dopamine receptor high-resolution structures enable the discovery of selective agonists

Science (American Association for the Advancement of Science), 2017-10, Vol.358 (6361), p.381-386

2017

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Structure-inspired design of β-arrestin-biased ligands for aminergic GPCRs

Nature chemical biology, 2018-02, Vol.14 (2), p.126-134

2018

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Structural and Functional Analysis of a β2-Adrenergic Receptor Complex with GRK5

Cell, 2017-04, Vol.169 (3), p.407-421.e16

2017

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Reversible versus irreversible inhibition modes of ERK2: a comparative analysis for ERK2 protein kinase in cancer therapy

Future medicinal chemistry, 2018-05, Vol.10 (9), p.1003-1015

2018

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An investigation of the effects of hard and soft errors on graphics processing unit-accelerated molecular dynamics simulations

Concurrency and computation, 2014-09, Vol.26 (13), p.2134-2140

2014

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Streamlining Development of a Multimillion-Line Computational Chemistry Code

Computing in science & engineering, 2014-05, Vol.16 (3), p.10-17

2014

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Crystal Structure of an LSD-Bound Human Serotonin Receptor

Cell, 2017-01, Vol.168 (3)

2017

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Structural basis for σ 1 receptor ligand recognition

Nature structural & molecular biology, 2018-10, Vol.25 (10), p.981

2018

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GAFFlipid: a General Amber Force Field for the accurate molecular dynamics simulation of phospholipidElectronic supplementary information (ESI) available. See DOI: 10.1039/c2sm26007g

2012-08

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Structural and Functional Analysis of a β 2 -Adrenergic Receptor Complex with GRK5

Cell, 2017-04, Vol.169 (3), p.407

2017

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Implementing continuous integration software in an established computational chemistry software package

2013 5th International Workshop on Software Engineering for Computational Science and Engineering (SE-CSE), 2013, p.68-74

2013

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Implementing continuous integration software in an established computational chemistry software package

Proceedings of the 5th International Workshop on Software Engineering for Computational Science and Engineering, 2013, p.68-74

2013

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An investigation of the effects of error correcting code on GPU-accelerated molecular dynamics simulations

Proceedings of the Conference on Extreme Science and Engineering Discovery Environment: Gateway to Discovery, 2013, p.1-3

2013

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United States Pharmacopeia (USP) comprehensive review of the hepatotoxicity of green tea extracts

Toxicology reports, 2020-01, Vol.7, p.386-402

2020

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NMR Characterization of Kinase p38 Dynamics in Free and Ligand-Bound Forms

Angewandte Chemie International Edition, 2006-01, Vol.45 (6), p.993-997

2006

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D-dimer testing to select patients with a first unprovoked venous thromboembolism who can stop anticoagulant therapy: a cohort study

Annals of internal medicine, 2015-01, Vol.162 (1), p.27-34

2015

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Birth weight- and fetal weight-growth restriction: Impact on neurodevelopment

Early human development, 2012-09, Vol.88 (9), p.765-771

2012

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Structural basis for σ1 receptor ligand recognition

How Effectively Can Adaptive Sampling Methods Capture Spontaneous Ligand Binding?

Crystal Structure of an LSD-Bound Human Serotonin Receptor

Diverse GPCRs exhibit conserved water networks for stabilization and activation

GAFFlipid: a General Amber Force Field for the accurate molecular dynamics simulation of phospholipid

Paramfit: Automated optimization of force field parameters for molecular dynamics simulations

Lipid14: The Amber Lipid Force Field

D₄ dopamine receptor high-resolution structures enable the discovery of selective agonists

D 4 dopamine receptor high-resolution structures enable the discovery of selective agonists

Structure-inspired design of β-arrestin-biased ligands for aminergic GPCRs

Structural and Functional Analysis of a β2-Adrenergic Receptor Complex with GRK5

Reversible versus irreversible inhibition modes of ERK2: a comparative analysis for ERK2 protein kinase in cancer therapy

An investigation of the effects of hard and soft errors on graphics processing unit-accelerated molecular dynamics simulations

Streamlining Development of a Multimillion-Line Computational Chemistry Code

Crystal Structure of an LSD-Bound Human Serotonin Receptor

Structural basis for σ 1 receptor ligand recognition

GAFFlipid: a General Amber Force Field for the accurate molecular dynamics simulation of phospholipidElectronic supplementary information (ESI) available. See DOI: 10.1039/c2sm26007g

Structural and Functional Analysis of a β 2 -Adrenergic Receptor Complex with GRK5

Implementing continuous integration software in an established computational chemistry software package

Implementing continuous integration software in an established computational chemistry software package

An investigation of the effects of error correcting code on GPU-accelerated molecular dynamics simulations

United States Pharmacopeia (USP) comprehensive review of the hepatotoxicity of green tea extracts

NMR Characterization of Kinase p38 Dynamics in Free and Ligand-Bound Forms

D-dimer testing to select patients with a first unprovoked venous thromboembolism who can stop anticoagulant therapy: a cohort study

Birth weight- and fetal weight-growth restriction: Impact on neurodevelopment

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