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Activation and dynamic network of the M2 muscarinic receptor

Proceedings of the National Academy of Sciences - PNAS, 2013-07, Vol.110 (27), p.10982-10987

2013

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Free energy landscape of G-protein coupled receptors, explored by accelerated molecular dynamics

Physical chemistry chemical physics : PCCP, 2014-01, Vol.16 (14), p.6398-6406

2014

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Predictive Power of Molecular Dynamics Receptor Structures in Virtual Screening

Journal of chemical information and modeling, 2011-06, Vol.51 (6), p.1439-1446

2011

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Effects of histidine protonation and rotameric states on virtual screening of M. tuberculosis RmlC

Journal of computer-aided molecular design, 2013-03, Vol.27 (3), p.235-246

2013

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Rational prediction with molecular dynamics for hit identification

Current topics in medicinal chemistry, 2012-09, Vol.12 (18), p.2002-2012

2012

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On the use of molecular dynamics receptor conformations for virtual screening

Methods in molecular biology (Clifton, N.J.), 2012-01, Vol.819, p.93

2012

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Identification of potential small molecule binding pockets on Rho family GTPases

PloS one, 2012-07, Vol.7 (7), p.e40809

2012

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Mapping of Allosteric Druggable Sites in Activation-Associated Conformers of the M2 Muscarinic Receptor

Chemical biology & drug design, 2014-02, Vol.83 (2), p.237-246

2014

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Structure‐based network analysis of an evolved G protein‐coupled receptor homodimer interface

Protein science, 2013-06, Vol.22 (6), p.745-754

2013

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Thermodynamic integration to predict host-guest binding affinities

Journal of computer-aided molecular design, 2012-05, Vol.26 (5), p.569-576

2012

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Discovery of Wild-Type and Y181C Mutant Non-nucleoside HIV-1 Reverse Transcriptase Inhibitors Using Virtual Screening with Multiple Protein Structures

Journal of Chemical Information and Modeling, 2009-05, Vol.49 (5), p.1272-1279

2009

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Exploiting Structural Analysis, in Silico Screening, and Serendipity To Identify Novel Inhibitors of Drug-Resistant Falciparum Malaria

ACS chemical biology, 2009-01, Vol.4 (1), p.29-40

2009

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A novel steroidal antiandrogen targeting wild type and mutant androgen receptors

Biochemical pharmacology, 2011-12, Vol.82 (11), p.1651-1662

2011

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Free energy landscape of G-protein coupled receptors, explored by accelerated molecular dynamicsElectronic supplementary information (ESI) available. See DOI: 10.1039/c3cp53962h

2014-03

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Free energy landscape of G-protein coupled receptors, explored by accelerated molecular dynamics† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c3cp53962h Click here for additional data file

Physical chemistry chemical physics : PCCP, 2014-01, Vol.16 (14), p.6398-6406

2014

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Molecular Simulations Revealing Dynamics of a Chemokine Receptor Homodimer

Biophysical journal, 2012-01, Vol.102 (3), p.513a-513a

2012

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Rational Prediction with Molecular Dynamics for Hit Identification

Current topics in medicinal chemistry, 2013-01, Vol.12 (18), p.2002-2012

2013

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Global patterns of marine mammal, seabird, and sea turtle bycatch reveal taxa-specific and cumulative megafauna hotspots

Proceedings of the National Academy of Sciences - PNAS, 2014-04, Vol.111 (14), p.5271-5276

2014

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Mechanistic insights for the development of Li-O2 battery materials: addressing Li2O2 conductivity limitations and electrolyte and cathode instabilities

Chemical communications (Cambridge, England), 2015-08, Vol.51 (64), p.1271-12715

2015

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Unusual Length Dependence of the Conductance in Cumulene Molecular Wires

Angewandte Chemie International Edition, 2019-06, Vol.58 (25), p.8378-8382

International ed. in English, 2019

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Effects of Pregnancy on the Pharmacokinetics of Metformin

Drug metabolism and disposition, 2020-04, Vol.48 (4), p.264-271

2020

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Heterochronicity of white matter development and aging explains regional patient control differences in schizophrenia

Human brain mapping, 2016-12, Vol.37 (12), p.4673-4688

2016

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Discovering genetic associations with high-dimensional neuroimaging phenotypes: A sparse reduced-rank regression approach

NeuroImage (Orlando, Fla.), 2010-11, Vol.53 (3), p.1147-1159

2010

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The Incidence of Congestive Heart Failure in Type 2 Diabetes

Diabetes care, 2004-08, Vol.27 (8), p.1879-1884

2004

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Caseload factors predictive of family abuse and neglect treatment outcomes

Child abuse & neglect, 2024-08, Vol.154, p.106887, Article 106887

2024

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Activation and dynamic network of the M2 muscarinic receptor

Free energy landscape of G-protein coupled receptors, explored by accelerated molecular dynamics

Predictive Power of Molecular Dynamics Receptor Structures in Virtual Screening

Effects of histidine protonation and rotameric states on virtual screening of M. tuberculosis RmlC

Rational prediction with molecular dynamics for hit identification

On the use of molecular dynamics receptor conformations for virtual screening

Identification of potential small molecule binding pockets on Rho family GTPases

Mapping of Allosteric Druggable Sites in Activation-Associated Conformers of the M2 Muscarinic Receptor

Structure‐based network analysis of an evolved G protein‐coupled receptor homodimer interface

Thermodynamic integration to predict host-guest binding affinities

Discovery of Wild-Type and Y181C Mutant Non-nucleoside HIV-1 Reverse Transcriptase Inhibitors Using Virtual Screening with Multiple Protein Structures

Exploiting Structural Analysis, in Silico Screening, and Serendipity To Identify Novel Inhibitors of Drug-Resistant Falciparum Malaria

A novel steroidal antiandrogen targeting wild type and mutant androgen receptors

Free energy landscape of G-protein coupled receptors, explored by accelerated molecular dynamicsElectronic supplementary information (ESI) available. See DOI: 10.1039/c3cp53962h

Free energy landscape of G-protein coupled receptors, explored by accelerated molecular dynamics† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c3cp53962h Click here for additional data file

Molecular Simulations Revealing Dynamics of a Chemokine Receptor Homodimer

Rational Prediction with Molecular Dynamics for Hit Identification

Global patterns of marine mammal, seabird, and sea turtle bycatch reveal taxa-specific and cumulative megafauna hotspots

Mechanistic insights for the development of Li-O2 battery materials: addressing Li2O2 conductivity limitations and electrolyte and cathode instabilities

Unusual Length Dependence of the Conductance in Cumulene Molecular Wires

Effects of Pregnancy on the Pharmacokinetics of Metformin

Heterochronicity of white matter development and aging explains regional patient control differences in schizophrenia

Discovering genetic associations with high-dimensional neuroimaging phenotypes: A sparse reduced-rank regression approach

The Incidence of Congestive Heart Failure in Type 2 Diabetes

Caseload factors predictive of family abuse and neglect treatment outcomes

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