Jeremy C. Smith
Orcid: 0000-0002-2978-3227
According to our database1,
Jeremy C. Smith
authored at least 44 papers
between 1991 and 2023.
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Bibliography
2023
J. Chem. Inf. Model., December, 2023
BMC Bioinform., December, 2023
2022
Identification of Small-Molecule Inhibitors of Fibroblast Growth Factor 23 Signaling via In Silico Hot Spot Prediction and Molecular Docking to α-Klotho.
J. Chem. Inf. Model., 2022
2021
Peptide nucleic acid Hoogsteen strand linker design for major groove recognition of DNA thymine bases.
J. Comput. Aided Mol. Des., 2021
Comput. Sci. Eng., 2021
2020
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19.
J. Chem. Inf. Model., 2020
The AQUA-MER databases and aqueous speciation server: A web resource for multiscale modeling of mercury speciation.
J. Comput. Chem., 2020
J. Comput. Chem., 2020
GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research.
Proceedings of the BCB '20: 11th ACM International Conference on Bioinformatics, 2020
2019
Proceedings of the High Performance Computing, 2019
Highly Interactive, Steered Scientific Workflows on HPC Systems: Optimizing Design Solutions.
Proceedings of the High Performance Computing, 2019
2015
HackaMol: An Object-Oriented Modern Perl Library for Molecular Hacking on Multiple Scales.
J. Chem. Inf. Model., 2015
Tri-peptide reference structures for the calculation of relative solvent accessible surface area in protein amino acid residues.
Comput. Biol. Chem., 2015
2014
Accelerating virtual high-throughput ligand docking: current technology and case study on a petascale supercomputer.
Concurr. Comput. Pract. Exp., 2014
2013
J. Chem. Inf. Model., 2013
VinaMPI: Facilitating multiple receptor high-throughput virtual docking on high-performance computers.
J. Comput. Chem., 2013
GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit.
Bioinform., 2013
2012
Enabling grand-canonical Monte Carlo: Extending the flexibility of GROMACS through the GromPy python interface module.
J. Comput. Chem., 2012
J. Comput. Chem., 2012
Sassena - X-ray and neutron scattering calculated from molecular dynamics trajectories using massively parallel computers.
Comput. Phys. Commun., 2012
2011
Structured Pathway across the Transition State for Peptide Folding Revealed by Molecular Dynamics Simulations.
PLoS Comput. Biol., 2011
PLoS Comput. Biol., 2011
Efficient Computation, Sensitivity, and Error Analysis of Committor Probabilities for Complex Dynamical Processes.
Multiscale Model. Simul., 2011
Task-parallel message passing interface implementation of Autodock4 for docking of very large databases of compounds using high-performance super-computers.
J. Comput. Chem., 2011
2010
PLoS Comput. Biol., 2010
2009
Comput. Phys. Commun., 2009
2008
J. Comput. Chem., 2008
2006
Computing Best Transition Pathways in High-Dimensional Dynamical Systems: Application to the <i>Alpha<sub>L</sub></i> \leftrightharpoons <i>Beta</i> \leftrightharpoons <i>Alpha<sub>R</sub></i> Transitions in Octaalanine.
Multiscale Model. Simul., 2006
Proceedings of the Advances in Neural Networks - ISNN 2006, Third International Symposium on Neural Networks, Chengdu, China, May 28, 2006
Proceedings of the Advances in Neural Networks - ISNN 2006, Third International Symposium on Neural Networks, Chengdu, China, May 28, 2006
2005
A MOSFET power supply clamp with feedback enhanced triggering for ESD protection in advanced CMOS technologies.
Microelectron. Reliab., 2005
High-Density Hydration Layer of Lysozymes: Molecular Dynamics Decomposition of Solution Scattering Data.
J. Chem. Inf. Model., 2005
Nonuniform charge scaling (NUCS): A practical approximation of solvent electrostatic screening in proteins.
J. Comput. Chem., 2005
J. Comput. Chem., 2005
Comput. Phys. Commun., 2005
2003
Molecular mechanics force field parameterization of the fluorescent probe rhodamine 6G using automated frequency matching.
J. Comput. Chem., 2003
How well does charge reparametrisation account for solvent screening in molecular mechanics calculations? The example of myosin.
Silico Biol., 2003
2002
Can the calculation of ligand binding free energies be improved with continuum solvent electrostatics and an ideal-gas entropy correction?.
J. Comput. Chem., 2002
2001
An anti-snapback circuit technique for inhibiting parasitic bipolar conduction during EOS/ESD events.
Microelectron. Reliab., 2001
1999
Efficient calculation of two-dimensional adiabatic and free energy maps: Application to the isomerization of the C13C14 and C15N16 bonds in the retinal of bacteriorhodopsin.
J. Comput. Chem., 1999
1997
J. Chem. Inf. Comput. Sci., 1997
Quantum Chemical and Free Energy Simulation Analysis of Retinal Conformational Energetics.
J. Chem. Inf. Comput. Sci., 1997
1991
Proceedings of the 1991 International Conference on Acoustics, 1991