| Prediction of homoprotein and heteroprotein complexes by protein docking and template‐based modeling: A CASP‐CAPRI experiment MF Lensink, S Velankar, A Kryshtafovych, SY Huang, ... Proteins: Structure, Function, and Bioinformatics 84 (S1), 323-348, 2016 | 166 | 2016 |
| New approaches for computing ligand–receptor binding kinetics NJ Bruce, GK Ganotra, DB Kokh, SK Sadiq, RC Wade Current opinion in structural biology 49, 1-10, 2018 | 139 | 2018 |
| SDA 7: A modular and parallel implementation of the simulation of diffusional association software M Martinez, NJ Bruce, J Romanowska, DB Kokh, M Ozboyaci, X Yu, ... Journal of computational chemistry 36 (21), 1631-1645, 2015 | 69 | 2015 |
| Identification of rare Lewis oligosaccharide conformers in aqueous solution using enhanced sampling molecular dynamics I Alibay, KK Burusco, NJ Bruce, RA Bryce The Journal of Physical Chemistry B 122 (9), 2462-2474, 2018 | 34 | 2018 |
| Influence of transmembrane helix mutations on cytochrome P450-membrane interactions and function G Mustafa, PP Nandekar, TJ Camp, NJ Bruce, MC Gregory, SG Sligar, ... Biophysical journal 116 (3), 419-432, 2019 | 33 | 2019 |
| Molecular dynamics simulations of Aβ fibril interactions with β-sheet breaker peptides NJ Bruce, D Chen, SG Dastidar, GE Marks, CH Schein, RA Bryce Peptides 31 (11), 2100-2108, 2010 | 32 | 2010 |
| Molecular dynamics simulations of Aβ fibril interactions with β-sheet breaker peptides NJ Bruce, D Chen, SG Dastidar, GE Marks, CH Schein, RA Bryce Peptides 31 (11), 2100-2108, 2010 | 32 | 2010 |
| The effect of force-field parameters on cytochrome P450-membrane interactions: structure and dynamics G Mustafa, PP Nandekar, G Mukherjee, NJ Bruce, RC Wade Scientific reports 10 (1), 1-11, 2020 | 28 | 2020 |
| KBbox: A Toolbox of Computational Methods for Studying the Kinetics of Molecular Binding NJ Bruce, GK Ganotra, S Richter, RC Wade Journal of chemical information and modeling 59 (9), 3630-3634, 2019 | 21 | 2019 |
| Regulation of adenylyl cyclase 5 in striatal neurons confers the ability to detect coincident neuromodulatory signals NJ Bruce, D Narzi, D Trpevski, SC van Keulen, AG Nair, U Röthlisberger, ... PLoS computational biology 15 (10), e1007382, 2019 | 20 | 2019 |
| Differing Membrane Interactions of Two Highly Similar Drug-Metabolizing Cytochrome P450 Isoforms: CYP 2C9 and CYP 2C19 G Mustafa, PP Nandekar, NJ Bruce, RC Wade International journal of molecular sciences 20 (18), 4328, 2019 | 14 | 2019 |
| webSDA: a web server to simulate macromolecular diffusional association X Yu, M Martinez, AL Gable, JC Fuller, NJ Bruce, S Richter, RC Wade Nucleic acids research 43 (W1), W220-W224, 2015 | 14 | 2015 |
| Exploring protein kinase conformation using swarm-enhanced sampling molecular dynamics A Atzori, NJ Bruce, KK Burusco, B Wroblowski, P Bonnet, RA Bryce Journal of chemical information and modeling 54 (10), 2764-2775, 2014 | 14 | 2014 |
| Ab Initio Protein Folding Using a Cooperative Swarm of Molecular Dynamics Trajectories NJ Bruce, RA Bryce Journal of chemical theory and computation 6 (7), 1925-1930, 2010 | 14 | 2010 |
| Free energy calculations using a swarm-enhanced sampling molecular dynamics approach KK Burusco, NJ Bruce, I Alibay, RA Bryce ChemPhysChem 16 (15), 3233, 2015 | 13 | 2015 |
| Brownian Dynamics Simulations of Proteins in the Presence of Surfaces: Long-Range Electrostatics and Mean-Field Hydrodynamics M Reinhardt, NJ Bruce, DB Kokh, RC Wade Journal of Chemical Theory and Computation, 2021 | 7 | 2021 |
| Comparative electrostatic analysis of adenylyl cyclase for isoform dependent regulation properties R Tong, RC Wade, NJ Bruce Proteins: Structure, Function, and Bioinformatics 84 (12), 1844-1858, 2016 | 6 | 2016 |
| Simulation of the Positive Inotropic Peptide S100A1ct in Aqueous Environment by Gaussian Accelerated Molecular Dynamics M Glaser, NJ Bruce, SB Han, RC Wade The Journal of Physical Chemistry B 125 (18), 4654-4666, 2021 | 3 | 2021 |
| Differing membrane interactions of two highly similar drug-metabolizing cytochrome P450 isoforms G Mustafa, P Nandekar, NJ Bruce, RC Wade | | 2019 |
| Improved conformational search using a cooperative swarm of simulation replicas NJ Bruce, RA Bryce ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 242, 2011 | | 2011 |
