Author details

Full Name

Neil J Bruce

Affiliation

Heidelberg Institute for Theoretical Studies (HITS)

ORCID

Career Start Year

2010

Papers

H Index

Expertise

CM4AI Collaborator

Andrej Sali (CM4AI)

PMID	Paper Title	Journal Title	Published Year
33944558	Simulation of the Positive Inotropic Peptide S100A1ct in Aqueous Environment by Gaussian Accelerated Molecular Dynamics.	J Phys Chem B	2021
33784462	Brownian Dynamics Simulations of Proteins in the Presence of Surfaces: Long-Range Electrostatics and Mean-Field Hydrodynamics.	J Chem Theory Comput	2021
33944558	Simulation of the Positive Inotropic Peptide S100A1ct in Aqueous Environment by Gaussian Accelerated Molecular Dynamics.	J Phys Chem B	2021
33784462	Brownian Dynamics Simulations of Proteins in the Presence of Surfaces: Long-Range Electrostatics and Mean-Field Hydrodynamics.	J Chem Theory Comput	2021
32350331	The Effect of Force-Field Parameters on Cytochrome P450-Membrane Interactions: Structure and Dynamics.	Sci Rep	2020
32350331	The Effect of Force-Field Parameters on Cytochrome P450-Membrane Interactions: Structure and Dynamics.	Sci Rep	2020
30658838	Influence of Transmembrane Helix Mutations on Cytochrome P450-Membrane Interactions and Function.	Biophys J	2019
31665146	Regulation of adenylyl cyclase 5 in striatal neurons confers the ability to detect coincident neuromodulatory signals.	PLoS Comput Biol	2019
30658838	Influence of Transmembrane Helix Mutations on Cytochrome P450-Membrane Interactions and Function.	Biophys J	2019
31487853	Differing Membrane Interactions of Two Highly Similar Drug-Metabolizing Cytochrome P450 Isoforms: CYP 2C9 and CYP 2C19.	Int J Mol Sci	2019
31381336	KBbox: A Toolbox of Computational Methods for Studying the Kinetics of Molecular Binding.	J Chem Inf Model	2019
31152609	Comparative electrostatic analysis of adenylyl cyclase for isoform dependent regulation properties.	Proteins	2019
31665146	Regulation of adenylyl cyclase 5 in striatal neurons confers the ability to detect coincident neuromodulatory signals.	PLoS Comput Biol	2019
31381336	KBbox: A Toolbox of Computational Methods for Studying the Kinetics of Molecular Binding.	J Chem Inf Model	2019
31487853	Differing Membrane Interactions of Two Highly Similar Drug-Metabolizing Cytochrome P450 Isoforms: CYP 2C9 and CYP 2C19.	Int J Mol Sci	2019
31152609	Comparative electrostatic analysis of adenylyl cyclase for isoform dependent regulation properties.	Proteins	2019
29132080	New approaches for computing ligand-receptor binding kinetics.	Curr Opin Struct Biol	2018
29132080	New approaches for computing ligand-receptor binding kinetics.	Curr Opin Struct Biol	2018
29419301	Identification of Rare Lewis Oligosaccharide Conformers in Aqueous Solution Using Enhanced Sampling Molecular Dynamics.	J Phys Chem B	2018
29419301	Identification of Rare Lewis Oligosaccharide Conformers in Aqueous Solution Using Enhanced Sampling Molecular Dynamics.	J Phys Chem B	2018
27122118	Prediction of homoprotein and heteroprotein complexes by protein docking and template-based modeling: A CASP-CAPRI experiment.	Proteins	2016
27122118	Prediction of homoprotein and heteroprotein complexes by protein docking and template-based modeling: A CASP-CAPRI experiment.	Proteins	2016
27667304	Comparative electrostatic analysis of adenylyl cyclase for isoform dependent regulation properties.	Proteins	2016
27667304	Comparative electrostatic analysis of adenylyl cyclase for isoform dependent regulation properties.	Proteins	2016
25883142	webSDA: a web server to simulate macromolecular diffusional association.	Nucleic Acids Res	2015
25883142	webSDA: a web server to simulate macromolecular diffusional association.	Nucleic Acids Res	2015
26123630	SDA 7: A modular and parallel implementation of the simulation of diffusional association software.	J Comput Chem	2015
26418190	Free Energy Calculations using a Swarm-Enhanced Sampling Molecular Dynamics Approach.	Chemphyschem	2015
26418190	Free Energy Calculations using a Swarm-Enhanced Sampling Molecular Dynamics Approach.	Chemphyschem	2015
26123630	SDA 7: A modular and parallel implementation of the simulation of diffusional association software.	J Comput Chem	2015
25178116	Exploring protein kinase conformation using swarm-enhanced sampling molecular dynamics.	J Chem Inf Model	2014
25178116	Exploring protein kinase conformation using swarm-enhanced sampling molecular dynamics.	J Chem Inf Model	2014
20691234	Molecular dynamics simulations of AÎ² fibril interactions with Î²-sheet breaker peptides.	Peptides	2010
26615921	Ab Initio Protein Folding Using a Cooperative Swarm of Molecular Dynamics Trajectories.	J Chem Theory Comput	2010
20691234	Molecular dynamics simulations of AÎ² fibril interactions with Î²-sheet breaker peptides.	Peptides	2010
26615921	Ab Initio Protein Folding Using a Cooperative Swarm of Molecular Dynamics Trajectories.	J Chem Theory Comput	2010

1 - 36 of 36

Michael J Robertson

Stanford University School of Medicine

Career Start Year 2015

Number of shared co-authors 1

Barak Raveh

The Hebrew University of Jerusalem

Career Start Year 2007

Number of shared co-authors 6

Robert V Swift

University of California San Diego

Career Start Year 2007

Number of shared co-authors 0

Massimiliano Bonomi

Institut Pasteur, Universite Paris Cite, CNRS UMR 8

Career Start Year 2007

Number of shared co-authors 3

Michel A Cuendet

Precision Oncology Center, Lausanne University Hospital

Career Start Year 2006

Number of shared co-authors 0

Riccardo Pellarin

CNRS UMR 5086 and Universite Claude Bernard Lyon 1

Career Start Year 2003

Number of shared co-authors 4

Hao Fan

College of Biotechnology and Bioengineering, Zhejiang University of Technology

Career Start Year 2001

Number of shared co-authors 2

Rommie E Amaro

University of California

Career Start Year 2001

Number of shared co-authors 3

Matteo Dal Peraro

Institute of Bioengineering

Career Start Year 2001

Number of shared co-authors 5

David E Shaw

Columbia University

Career Start Year 2000

Number of shared co-authors 3

Matthew P Jacobson

Department of Pharmaceutical Chemistry, University of California san francisco

Career Start Year 1999

Number of shared co-authors 6

Heather A Carlson

University of Michigan ann arbor

Career Start Year 1999

Number of shared co-authors 0

Michael Feig

Michigan State University

Career Start Year 1998

Number of shared co-authors 2

Nikolay V Dokholyan

Pennsylvania State University College of Medicine

Career Start Year 1998

Number of shared co-authors 4

Michele Vendruscolo

University of Cambridge

Career Start Year 1996

Number of shared co-authors 2

Gerhard Hummer

Max Planck Institute of Biophysics

Career Start Year 1994

Number of shared co-authors 4

Ivet Bahar

Laufer Center for Physical and Quantitative Biology, Stony Brook University

Career Start Year 1994

Number of shared co-authors 1

Emad Tajkhorshid

University of Illinois at Urbana-Champaign

Career Start Year 1993

Number of shared co-authors 4

Giorgio Colombo

Fondazione IRCCS Ca' Granda Ospedale Maggiore Policlinico

Career Start Year 1993

Number of shared co-authors 0

Carlos J Camacho

University of Pittsburgh

Career Start Year 1990

Number of shared co-authors 22

Piotr Cieplak

Sanford-Burnham-Prebys Medical Discovery Institute

Career Start Year 1987

Number of shared co-authors 0

Michael K Gilson

University of California

Career Start Year 1985

Number of shared co-authors 1

Ruben Abagyan

Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California

Career Start Year 1981

Number of shared co-authors 3

Ruth Nussinov

Sackler School of Medicine, Tel Aviv University

Career Start Year 1980

Number of shared co-authors 10

David A Case

Rutgers University

Career Start Year 1977

Number of shared co-authors 3

Charles L Brooks

University of Michigan ann arbor

Career Start Year 1974

Number of shared co-authors 1

Harel Weinstein

Institute for Computational Biomedicine

Career Start Year 1973

Number of shared co-authors 2

Barry Honig

Columbia University Irving Medical Center

Career Start Year 1971

Number of shared co-authors 5

Martin Karplus

Harvard University

Career Start Year 1959

Number of shared co-authors 3

Jens Meiler

Vanderbilt University

Career Start Year 1954

Number of shared co-authors 7

row(s) 1 - 30 of 30

Rebecca C Wade

Center for Molecular Biology (ZMBH), Heidelberg University

Co-authored papers 11

Xiaofeng Yu

Deqing Hospital of Traditional Chinese Medicine

Co-authored papers 3

Jonathan C Fuller

Heidelberg Institute for Theoretical Studies (HITS)

Co-authored papers 2

Zhiping Weng

University of Massachusetts Medical School

Co-authored papers 1

Edrisse Chermak

King Abdullah University of Science and Technology (KAUST)

Co-authored papers 1

Andrej Sali (CM4AI)

University of California San Francisco

Co-authored papers 1

Shoshana J Wodak

VIB-VUB Center for Structural Biology

Co-authored papers 1

Tyler Borrman

University of Massachusetts Medical School

Co-authored papers 1

Panagiotis L Kastritis

Interdisciplinary Research Center HALOmem, Martin Luther University Halle-Wittenberg

Co-authored papers 1

Jilong Li

Qiagen Inc.

Co-authored papers 1

Keehyoung Joo

Center for Advanced Computation, Korea Institute for Advanced Study

Co-authored papers 1

Ivan Anishchenko

University of Washington

Co-authored papers 1

Petras J Kundrotas

The University of Kansas

Co-authored papers 1

Eiichiro Ichiishi

International University of Health and Welfare (IUHV Hospital)

Co-authored papers 1

Anisah W Ghoorah

University of Mauritius

Co-authored papers 1

Zhiwei Ma

Dalton Cardiovascular Research Center, University of Missouri

Co-authored papers 1

Dmitri Beglov

Boston University

Co-authored papers 1

Liming Qiu

Perelman School of Medicine, University of Pennsylvania

Co-authored papers 1

Artem B Mamonov

MGH/Harvard Medical School

Co-authored papers 1

Brian Jim??nez-Garc??a

Utrecht University

Co-authored papers 1

Iain H Moal

GSK Medicines Research Centre

Co-authored papers 1

Jooyoung Lee

Korea Institute for Advanced Study

Co-authored papers 1

Bernard Maigret

Universite de Lorraine, CNRS

Co-authored papers 1

Gydo C P van Zundert

Utrecht University

Co-authored papers 1

Li C Xue

Utrecht University

Co-authored papers 1

Xiaoqin Zou

Dalton Cardiovascular Research Center, University of Missouri

Co-authored papers 1

Ilya A Vakser

The University of Kansas

Co-authored papers 1

Lenna X Peterson

Purdue University

Co-authored papers 1

Mehdi Nellen

Utrecht University

Co-authored papers 1

Thom Vreven

Visterra Inc.

Co-authored papers 1

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