Jeremy C Smith

发表

Prediction of peptide binding to MHC using machine learning with sequence and structure-based feature sets.

Julie C. Mitchell, Julie C Mitchell, Bogdan Czejdo, 2020, Biochimica et biophysica acta. General subjects.

The AQUA‐MER databases and aqueous speciation server: A web resource for multiscale modeling of mercury speciation

Jerry M. Parks, Peng Lian, Jeremy C. Smith, 2020, J. Comput. Chem..

A Minimal Membrane Metal Transport System: Dynamics and Energetics of mer Proteins

Peng Lian, Jeremy C. Smith, Jeremy C Smith, 2019, J. Comput. Chem..

Solvent electrostriction-driven peptide folding revealed by quasi-Gaussian entropy theory and molecular dynamics simulation.

Frank Noé, Andrea Amadei, Isabella Daidone, 2008, The journal of physical chemistry. B.

The role of histone tails in the nucleosome: a computational study.

Xiaolin Cheng, Jörg Langowski, Jeremy C. Smith, 2014, Biophysical journal.

Subdiffusion in time-averaged, confined random walks.

Jeremy C. Smith, Jeremy C Smith, I. Sokolov, 2009, Physical review. E, Statistical, nonlinear, and soft matter physics.

Principal components of the protein dynamical transition.

Jeremy C. Smith, Jeremy C Smith, A. Tournier, 2003, Physical review letters.

The structural coupling between ATPase activation and recovery stroke in the myosin II motor.

Stefan Fischer, Jeremy C. Smith, Jeremy C Smith, 2007, Structure.

Dynamic neutron scattering from conformational dynamics. I. Theory and Markov models.

Frank Noé, Benjamin Lindner, Jan-Hendrik Prinz, 2013, The Journal of chemical physics.

How to Discover Antiviral Drugs Quickly.

Jeremy C. Smith, Jeremy C Smith, Jerry M Parks, 2020, The New England journal of medicine.

Simulations of the myosin II motor reveal a nucleotide-state sensing element that controls the recovery stroke.

Stefan Fischer, Jeremy C. Smith, Jeremy C Smith, 2006, Journal of molecular biology.

Molecular dynamics simulation reveals a surface salt bridge forming a kinetic trap in unfolding of truncated Staphylococcal nuclease

Stefan Fischer, Jeremy C. Smith, Jeremy C Smith, 2003, Proteins.

A Solvent-Free Coarse Grain Model for Crystalline and Amorphous Cellulose Fibrils.

Xiaolin Cheng, Jeremy C. Smith, Jeremy C Smith, 2011, Journal of chemical theory and computation.

Lattice dynamics of a protein crystal.

Franci Merzel, Jeremy C. Smith, Jeremy C Smith, 2007, Physical review letters.

Vibrational softening of a protein on ligand binding.

Franci Merzel, David Perahia, Jeremy C. Smith, 2011, The journal of physical chemistry. B.

Mutant alcohol dehydrogenase leads to improved ethanol tolerance in Clostridium thermocellum

Jerry M. Parks, Jeremy C. Smith, Shihui Yang, 2011, Proceedings of the National Academy of Sciences.

Scaling of Multimillion-Atom Biological Molecular Dynamics Simulation on a Petascale Supercomputer.

Benjamin Lindner, Roland Schulz, Jeremy C. Smith, 2009, Journal of chemical theory and computation.

REACH coarse-grained normal mode analysis of protein dimer interaction dynamics.

Jeremy C. Smith, Jeremy C Smith, Kei Moritsugu, 2009, Biophysical journal.

The Genetic Basis for Bacterial Mercury Methylation

Jerry M. Parks, Jeremy C. Smith, Jeremy C Smith, 2013, Science.

In silico partitioning and transmembrane insertion of hydrophobic peptides under equilibrium conditions.

Jeremy C. Smith, Jeremy C Smith, Jakob P Ulmschneider, 2011, Journal of the American Chemical Society.

Temperature-dependent protein dynamics: a simulation-based probabilistic diffusion-vibration Langevin description.

Jeremy C Smith, Kei Moritsugu, 2006, The journal of physical chemistry. B.

Unwrapping of nucleosomal DNA ends: a multiscale molecular dynamics study.

Joanna Trylska, Jörg Langowski, Jeremy C. Smith, 2012, Biophysical journal.

Structural mechanism of the recovery stroke in the myosin molecular motor.

Stefan Fischer, Jeremy C. Smith, Jeremy C Smith, 2005, Proceedings of the National Academy of Sciences of the United States of America.

Building a foundation for structure‐based cellulosome design for cellulosic ethanol: Insight into cohesin‐dockerin complexation from computer simulation

Jiancong Xu, Jeremy C Smith, Michael F Crowley, 2009, Protein science : a publication of the Protein Society.

Analyzing large‐scale structural change in proteins: Comparison of principal component projection and sammon mapping

Stefan Fischer, Jeremy C. Smith, Jeremy C Smith, 2006, Proteins.

Ab initio study of molecular interactions in cellulose Iα.

Xiaolin Cheng, Mark S Gordon, Theresa L Windus, 2013, The journal of physical chemistry. B.

Detection of individual p53-autoantibodies by using quenched peptide-based molecular probes.

Jürgen Wolfrum, Markus Sauer, Jeremy C. Smith, 2002, Angewandte Chemie.

Paradigm for industrial strain improvement identifies sodium acetate tolerance loci in Zymomonas mobilis and Saccharomyces cerevisiae

Dale A Pelletier, Hao-Bo Guo, Stanton L. Martin, 2010, Proceedings of the National Academy of Sciences.

Picosecond fluctuating protein energy landscape mapped by pressure–temperature molecular dynamics simulation

Akio Kitao, Jeremy C. Smith, Jeremy C Smith, 2007, Proceedings of the National Academy of Sciences.

Structure, dynamics and reactions of protein hydration water.

Stefan Fischer, Franci Merzel, Ana-Nicoleta Bondar, 2004, Philosophical transactions of the Royal Society of London. Series B, Biological sciences.

Quantum Chemical Calculation of p Kas of Environmentally Relevant Functional Groups: Carboxylic Acids, Amines, and Thiols in Aqueous Solution.

Jerry M. Parks, Peng Lian, Jeremy C. Smith, 2018, The journal of physical chemistry. A.

Dynamic neutron scattering from conformational dynamics. II. Application using molecular dynamics simulation and Markov modeling.

Frank Noé, Benjamin Lindner, Jan-Hendrik Prinz, 2013, The Journal of chemical physics.

Insights into the chemomechanical coupling of the myosin motor from simulation of its ATP hydrolysis mechanism.

Stefan Fischer, Jeremy C. Smith, Jeremy C Smith, 2006, Biochemistry.

Enzyme activity and flexibility at very low hydration.

Jeremy C. Smith, Jeremy C Smith, J. Finney, 2005, Biophysical journal.

Molecular origin of Gerstmann-Sträussler-Scheinker syndrome: insight from computer simulation of an amyloidogenic prion peptide.

Isabella Daidone, Jeremy C. Smith, Jeremy C Smith, 2011, Biophysical journal.

SASSIM: a method for calculating small-angle X-ray and neutron scattering and the associated molecular envelope from explicit-atom models of solvated proteins.

Franci Merzel, Jeremy C. Smith, Jeremy C Smith, 2002, Acta crystallographica. Section D, Biological crystallography.

Dehydration-driven solvent exposure of hydrophobic surfaces as a driving force in peptide folding

Andrea Amadei, Isabella Daidone, Jeremy C. Smith, 2007, Proceedings of the National Academy of Sciences.

Structural characterization of intramolecular Hg(2+) transfer between flexibly linked domains of mercuric ion reductase.

Jerry M. Parks, Jeremy C. Smith, Jeremy C Smith, 2011, Journal of molecular biology.

Structure-based design of broadly protective group a streptococcal M protein-based vaccines.

Jeremy C. Smith, Jeremy C Smith, J. Baudry, 2017, Vaccine.

Direct determination of vibrational density of states change on ligand binding to a protein.

Torsten Becker, Jeremy C. Smith, Jeremy C Smith, 2004, Physical review letters.

Optimal use of data in parallel tempering simulations for the construction of discrete-state Markov models of biomolecular dynamics.

Frank Noé, Vijay S Pande, Jan-Hendrik Prinz, 2011, The Journal of chemical physics.

Configurational subdiffusion of peptides: a network study.

Isabella Daidone, Jeremy C. Smith, Jeremy C Smith, 2011, Physical review. E, Statistical, nonlinear, and soft matter physics.

Mechanism of a molecular valve in the halorhodopsin chloride pump.

Stefan Fischer, Ana-Nicoleta Bondar, Jeremy C. Smith, 2005, Structure.

Structural modeling and molecular dynamics simulation of the actin filament

Frank Noé, Jeremy C. Smith, Jeremy C Smith, 2011, Proteins.

Mercury methylation by HgcA: theory supports carbanion transfer to Hg(II).

Jerry M. Parks, Jeremy C. Smith, Jeremy C Smith, 2014, Inorganic chemistry.

Fluctuations and correlations in crystalline protein dynamics: a simulation analysis of staphylococcal nuclease.

Jeremy C. Smith, Jeremy C Smith, Lars Meinhold, 2005, Biophysical journal.

Protein dynamics from X‐ray crystallography: Anisotropic, global motion in diffuse scattering patterns

Jeremy C. Smith, Jeremy C Smith, Lars Meinhold, 2006, Proteins.

Jeremy C. Smith, Jeremy C Smith, Lars Meinhold, 2005, Physical review letters.

Subdiffusion in peptides originates from the fractal-like structure of configuration space.

Isabella Daidone, Jeremy C. Smith, Jeremy C Smith, 2008, Physical review letters.

A Structural Study of CESA1 Catalytic Domain of Arabidopsis Cellulose Synthesis Complex: Evidence for CESA Trimers1

Jens Meiler, Leighton Coates, Hugh O'Neill, 2015, Plant Physiology.

Automated computation of low‐energy pathways for complex rearrangements in proteins: Application to the conformational switch of Ras p21

Frank Noé, Stefan Fischer, Jeremy C. Smith, 2005, Proteins.