Publications by authors named "Neil J Bruce"

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Correction to "Brownian Dynamics Simulations of Proteins in the Presence of Surfaces: Long-Range Electrostatics and Mean-Field Hydrodynamics".
Martin Reinhardt, Neil J Bruce, Daria B Kokh, Rebecca C Wade

J Chem Theory Comput· August 2025

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Brownian Dynamics Simulations of Proteins in the Presence of Surfaces: Long-Range Electrostatics and Mean-Field Hydrodynamics.
Martin Reinhardt, Neil J Bruce, Daria B Kokh, Rebecca C Wade

J Chem Theory Comput· June 2021

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Simulation of the Positive Inotropic Peptide S100A1ct in Aqueous Environment by Gaussian Accelerated Molecular Dynamics.
Manuel Glaser, Neil J Bruce, Sungho Bosco Han, Rebecca C Wade

J Phys Chem B· May 2021

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The Effect of Force-Field Parameters on Cytochrome P450-Membrane Interactions: Structure and Dynamics.
Ghulam Mustafa, Prajwal P Nandekar, Goutam Mukherjee, Neil J Bruce, Rebecca C Wade

Sci Rep· April 2020

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Regulation of adenylyl cyclase 5 in striatal neurons confers the ability to detect coincident neuromodulatory signals.
Neil J Bruce, Daniele Narzi, Daniel Trpevski, Siri C van Keulen, Anu G Nair

PLoS Comput Biol· October 2019

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KBbox: A Toolbox of Computational Methods for Studying the Kinetics of Molecular Binding.
Neil J Bruce, Gaurav K Ganotra, Stefan Richter, Rebecca C Wade

J Chem Inf Model· September 2019

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Differing Membrane Interactions of Two Highly Similar Drug-Metabolizing Cytochrome P450 Isoforms: CYP 2C9 and CYP 2C19.
Ghulam Mustafa, Prajwal P Nandekar, Neil J Bruce, Rebecca C Wade

Int J Mol Sci· September 2019

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Comparative electrostatic analysis of adenylyl cyclase for isoform dependent regulation properties.
Rudi Tong, Rebecca C Wade, Neil J Bruce

Proteins· July 2019

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Influence of Transmembrane Helix Mutations on Cytochrome P450-Membrane Interactions and Function.
Ghulam Mustafa, Prajwal P Nandekar, Tyler J Camp, Neil J Bruce, Michael C Gregory

Biophys J· February 2019

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New approaches for computing ligand-receptor binding kinetics.
Neil J Bruce, Gaurav K Ganotra, Daria B Kokh, S Kashif Sadiq, Rebecca C Wade

Curr Opin Struct Biol· April 2018

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Identification of Rare Lewis Oligosaccharide Conformers in Aqueous Solution Using Enhanced Sampling Molecular Dynamics.
Irfan Alibay, Kepa K Burusco, Neil J Bruce, Richard A Bryce

J Phys Chem B· March 2018

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Comparative electrostatic analysis of adenylyl cyclase for isoform dependent regulation properties.
Rudi Tong, Rebecca C Wade, Neil J Bruce

Proteins· December 2016

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Prediction of homoprotein and heteroprotein complexes by protein docking and template-based modeling: A CASP-CAPRI experiment.
Marc F Lensink, Sameer Velankar, Andriy Kryshtafovych, Shen-You Huang, Dina Schneidman-Duhovny, Neil J Bruce

Proteins· September 2016

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Free Energy Calculations using a Swarm-Enhanced Sampling Molecular Dynamics Approach.
Kepa K Burusco, Neil J Bruce, Irfan Alibay, Richard A Bryce

Chemphyschem· October 2015

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SDA 7: A modular and parallel implementation of the simulation of diffusional association software.
Michael Martinez, Neil J Bruce, Julia Romanowska, Daria B Kokh, Musa Ozboyaci

J Comput Chem· August 2015

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webSDA: a web server to simulate macromolecular diffusional association.
Xiaofeng Yu, Michael Martinez, Annika L Gable, Jonathan C Fuller, Neil J Bruce

Nucleic Acids Res· July 2015

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Exploring protein kinase conformation using swarm-enhanced sampling molecular dynamics.
Alessio Atzori, Neil J Bruce, Kepa K Burusco, Berthold Wroblowski, Pascal Bonnet

J Chem Inf Model· October 2014

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Molecular dynamics simulations of Aβ fibril interactions with β-sheet breaker peptides.
Neil J Bruce, Deliang Chen, Shubhra G Dastidar, Gabriel E Marks, Catherine H Schein

Peptides· November 2010

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Ab Initio Protein Folding Using a Cooperative Swarm of Molecular Dynamics Trajectories.
Neil J Bruce, Richard A Bryce

J Chem Theory Comput· July 2010

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