KMap

Photo of Steven Schwartz(sschwartz)

Steven Schwartz

Professor, BIO5 Institute,
Regents Professor,
Member of the Graduate Faculty,
Professor, Chemistry and Biochemistry-Sci,
Professor, Applied Mathematics - GIDP,

Chemistry & Biochemistry - Sci
sschwartz@arizona.edu
520/621-6363
UAVitae logogoogle scholar logo
Grant: $21.3M
Steven Schwartz experts in biochemistry, biophysics, enzymology, condensed matter physics, computational chemistry, bioinformatics, computational biology, structural biology, molecular biology, molecular simulation, theoretical chemistry, molecular dynamics, quantum optics, quantum information, cardiac electrophysiology, molecular dynamics simulation, systems biology, computational biophysics, biomedical engineering, chemical physics, theoretical physics, partial differential equations, atomic physics, networked control systems, numerical analysis, scientific computing, molecular modeling, physical chemistry, spectroscopy, quantum chemistry, machine learning, biomaterials, tissue engineering, bioengineering, drug delivery, computational fluid dynamics, turbulence, vibration, acoustics, complex systems, statistical physics, complex networks, cardiology, genetics, bioinorganic chemistry, medicinal chemistry, genomics, microfluidics, biomems, molecular evolution, mechanobiology, biomechanics, cardiac physiology, organic chemistry
Courses
Statistical Thermodynamics 
Mathematical Methods for Chemists 
General Chemistry Lecture I: Quantitative 
General Chemistry Lecture II: Quantitative Approach 
Quantum Chemistry 
Physical Chemistry 
Recent Grants
Logo of Evolving Quantum Mechanical Tunnelling in Enzymes funding agency
2022 $647.1KActive
Evolving Quantum Mechanical Tunnelling in Enzymes
Logo of Protein Dynamics from Femtoseconds to Milliseconds as Crafted by Natural and Laboratory Evolution: Towards Enzyme Design funding agency
2022 $315.9KActive
Protein Dynamics from Femtoseconds to Milliseconds as Crafted by Natural and Laboratory Evolution: Towards Enzyme Design
Logo of Integrative Approach to Divergent Remodeling in Thin Filament Cardiomyopathies funding agency
2021 $1.1MActive
Integrative Approach to Divergent Remodeling in Thin Filament Cardiomyopathies
Logo of The Interaction of Myosin and The Thin Filament: How Mutations Cause Allosteric Dysfunction and Their Connection to Genetic Cardiomyopathy funding agency
2020 $2.5MActive
The Interaction of Myosin and The Thin Filament: How Mutations Cause Allosteric Dysfunction and Their Connection to Genetic Cardiomyopathy
Logo of CAS: Glyonic Liquids: Sugar-Based Ionic Liquids & Deep Eutectic Solvents from Sustainable Sources for Electrochemical Applications funding agency
2020 $570.0KActive
CAS: Glyonic Liquids: Sugar-Based Ionic Liquids & Deep Eutectic Solvents from Sustainable Sources for Electrochemical Applications
Logo of Structural Dynamics of Cardiac Myosin-Binding Protein C Regulation funding agency
2019 $1.9MActive
Structural Dynamics of Cardiac Myosin-Binding Protein C Regulation
Logo of Rapid Protein Dynamics and Catalysis: Modulation by Laboratory Evolution, Designed Mutation, and Protein Control of Electric Field Environment funding agency
2019 $1.4MActive
Rapid Protein Dynamics and Catalysis: Modulation by Laboratory Evolution, Designed Mutation, and Protein Control of Electric Field Environment
Logo of Rapid Protein Dynamics and Catalysis: Modulation by Laboratory Evolution, Designed Mutation, and Protein Control of Electric Field Environment funding agency
2019 $198.0KActive
Rapid Protein Dynamics and Catalysis: Modulation by Laboratory Evolution, Designed Mutation, and Protein Control of Electric Field Environment
Logo of A New Paradigm to Incorporate Protein Dynamics into Targeted Small Molecule Design for Sarcomeric Cardiomyopathies: A Proof of Concept for Thin Filament Therapeutics funding agency
2018 $1.9MActive
A New Paradigm to Incorporate Protein Dynamics into Targeted Small Molecule Design for Sarcomeric Cardiomyopathies: A Proof of Concept for Thin Filament Therapeutics
Logo of Structural Dynamics of Cardiac Myosin-Binding Protein C Regulation funding agency
2019 $31.5K
Structural Dynamics of Cardiac Myosin-Binding Protein C Regulation
News
2018Five UA Faculty Members Named Regents' Professors 
2012Professor Links Gene Mutations With Heart Disease Precursors 
Publications (127)
Recent
2021Inverse heavy enzyme isotope effects in methylthioadenosine nucleosidases 
2021A Proposed Mechanism for the Initial Myosin Binding Event on the Cardiac Thin Filament: A Metadynamics Study 
2021Computational and biophysical determination of pathogenicity of variants of unknown significance in cardiac thin filament 
2021Investigation of the Recovery Stroke and ATP Hydrolysis and Changes Caused Due to the Cardiomyopathic Point Mutations in Human Cardiac β Myosin 
2020Multiple Reaction Pathways in the Morphinone Reductase-Catalyzed Hydride Transfer Reaction 
2020Modulating the tension-time integral of the cardiac twitch prevents dilated cardiomyopathy in murine hearts 
2020A Classical Molecular Dynamics Simulation Study of Interfacial and Bulk Solution Aggregation Properties of Dirhamnolipids 
2020Mechanochemical Function of Myosin II: Investigation into the Recovery Stroke and ATP Hydrolysis 
2020Role of Protein Motions in Catalysis by Formate Dehydrogenase 
2020Directed Evolution's Influence on Rapid Density Fluctuations Illustrates How Protein Dynamics Can Become Coupled to Chemistry 
2019FRET-based analysis of the cardiac troponin T linker region reveals the structural basis of the hypertrophic cardiomyopathy-causing Δ160E mutation 
2019Examining the Origin of Catalytic Power of Catechol O-Methyltransferase 
2019Optimization of the Turnover in Artificial Enzymes via Directed Evolution Results in the Coupling of Protein Dynamics to Chemistry 
2019Proof of Principle that Molecular Modeling Followed by a Biophysical Experiment Can Develop Small Molecules that Restore Function to the Cardiac Thin Filament in the Presence of Cardiomyopathic Mutations 
2018Promoting Vibrations and the Function of Enzymes. Emerging Theoretical and Experimental Convergence 
2018Directed Evolution as a Probe of Rate Promoting Vibrations Introduced via Mutational Change 
2018Mechanistic Insights on Human Phosphoglucomutase Revealed by Transition Path Sampling and Molecular Dynamics Calculations 
2018Inverse enzyme isotope effects in human purine nucleoside phosphorylase with heavy asparagine labels 
2018Unraveling the Differential Aggregation of Anionic and Nonionic Monorhamnolipids at Air-Water and Oil-Water Interfaces: A Classical Molecular Dynamics Simulation Study 
2018Molecular Dynamics Simulation of the Oil Sequestration Properties of a Nonionic Rhamnolipid 
2018Unraveling the Differential Aggregation of Anionic and Nonionic Monorhamnolipids at the Interfaces: A Classical Molecular Dynamics Simulation Study 
2018Mechanism of Cardiac Tropomyosin Transitions on Filamentous Actin As Revealed by All-Atom Steered Molecular Dynamics Simulations 
2017Structurally Linked Dynamics in Lactate Dehydrogenases of Evolutionarily Distinct Species 
2017Incorporating Fast Protein Dynamics into Enzyme Design: A Proposed Mutant Aromatic Amine Dehydrogenase 
2017Clinically Divergent Mutation Effects on the Structure and Function of the Human Cardiac Tropomyosin Overlap 
2017Electric Fields and Fast Protein Dynamics in Enzymes 
2017Catalytic-site design for inverse heavy-enzyme isotope effects in human purine nucleoside phosphorylase 
2017Structural Properties of Nonionic Monorhamnolipid Aggregates in Water Studied by Classical Molecular Dynamics Simulations 
2017Evolution of Aggregate Structure in Solutions of Anionic Monorhamnolipids: Experimental and Computational Results 
2016Path Sampling Methods for Enzymatic Quantum Particle Transfer Reactions 
2016Atomic resolution probe for allostery in the regulatory thin filament 
2016Phase Space Bottlenecks in Enzymatic Reactions 
2016Modulating Enzyme Catalysis through Mutations Designed to Alter Rapid Protein Dynamics 
2016Targeting a Rate-Promoting Vibration with an Allosteric Mediator in Lactate Dehydrogenase 
2016Hydride Transfer in DHFR by Transition Path Sampling, Kinetic Isotope Effects, and Heavy Enzyme Studies 
2016Conformational Heterogeneity in the Michaelis Complex of Lactate Dehydrogenase: An Analysis of Vibrational Spectroscopy Using Markov and Hidden Markov Models 
2016Enzymatic Kinetic Isotope Effects from First-Principles Path Sampling Calculations 
2015Another Look at the Mechanisms of Hydride Transfer Enzymes with Quantum and Classical Transition Path Sampling 
2015Evolution alters the enzymatic reaction coordinate of dihydrofolate reductase 
2015Enzyme Homologues Have Distinct Reaction Paths through Their Transition States 
2015Azepinone-Containing Tetrapeptide Analogues of Melanotropin Lead to Selective hMC4R Agonists and hMC5R Antagonist 
2015Free energy surface of the Michaelis complex of lactate dehydrogenase: a network analysis of microsecond simulations 
2014The enzymatic reaction catalyzed by lactate dehydrogenase exhibits one dominant reaction path, 
2013Changes in protein architecture and subpicosecond protein dynamics impact the reaction catalyzed by lactate dehydrogenase 
2013Conformational freedom in tight binding enzymatic transition-state analogues 
2013Protein dynamics and the enzymatic reaction coordinate 
2012Molecular effects of familial hypertrophic cardiomyopathy-related mutations in the TNT1 domain of cTnT 
2012Barrier crossing in dihydrofolate reductase does not involve a rate-promoting vibration 
2012Mass modulation of protein dynamics associated with barrier crossing in purine nucleoside phosphorylase 
2011The promoting vibration in human heart lactate dehydrogenase is a preferred vibrational channel 
2011Finite temperature application of the corrected propagator method to reactive dynamics in a condensed-phase environment 
2011Reply to comment on Toward identification of the reaction coordinate directly from the transition state ensemble using the kernel PCA method 
2011Protein dynamics and enzymatic chemical barrier passage 
2011A model of calcium activation of the cardiac thin filament 
2011Toward identification of the reaction coordinate directly from the transition state ensemble using the kernel PCA method 
2010On the origin of the chemical barrier and tunneling in enzymes 
2010Slow conformational motions that favor sub-picosecond motions important for catalysis 
2010Dissipative dynamics with the corrected propagator method. Numerical comparison between fully quantum and mixed quantum/classical simulations 
2009The stochastic separatrix and the reaction coordinate for complex systems 
2009Modeling vibrational resonance in linear hydrocarbon chain with a mixed quantum-classical method 
2009Enzymatic transition states and dynamic motion in barrier crossing 
2009Comparison studies of the human heart and bacillus stearothermophilus lactate dehydrogreanse by transition path sampling 
2009Approximate inclusion of quantum effects in transition path sampling 
2008Atomic detail of chemical transformation at the transition state of an enzymatic reaction 
2008Remote mutations and active site dynamics correlate with catalytic properties of purine nucleoside phosphorylase 
2008Tunneling dynamics with a mixed quantum-classical method: Quantum corrected propagator combined with frozen Gaussian wave packets 
2008Transition path sampling study of the reaction catalyzed by purine nucleoside phosphorylase 
2008Tryptophan-free human PNP reveals catalytic site interactions 
2007Reaction coordinate of an enzymatic reaction revealed by transition path sampling 
2007New mixed quantumsemiclassical propagation method 
2007The Quantum Kramers Approach to Enzymatic Hydrogen Transfer - Protein Dynamics as it Couples to Catalysis 
2007Ligand binding and protein dynamics in lactate dehydrogenase 
2007Computational characterization of mutations in cardiac troponin T known to cause familial hypertrophic cardiomyopathy 
2006Computational and theoretical methods to explore the relation between enzyme dynamics and catalysis 
2006Protein dynamics and catalysis: The problems of transition state theory and the subtlety of dynamic control 
2006Effect of enzyme dynamics on catalytic activity 
2006Insight into catalytically relevant correlated motions in human purine nucleoside phosphorylase 
2005A new semiclassical dynamics from the interaction representation 
2005Changes in the chemical and dynamic properties of cardiac troponin T cause discrete cardiomyopathies in transgenic mice 
2005How enzyme dynamics helps catalyze a reaction in atomic detail: A transition path sampling study 
2004Coupling protein dynamics to reaction center electron density in enzymes: An electronic protein promoting vibration in human purine nucleoside phosphorylase 
2004Promoting vibrations in human purine nucleoside phosphorylase. A molecular dynamics and hybrid quantum mechanical/molecular mechanical study 
2004Transition path sampling study of classical rate-promoting vibrations 
2004Donor-acceptor distance and protein promoting vibration coupling to hydride transfer: A possible mechanism for kinetic control in isozymes of human lactate dehydrogenase 
2004Rate-promoting vibrations and coupled hydrogen-electron transfer reactions in the condensed phase: A model for enzymatic catalysis 
2003Langevin equation in momentum space 
2003A computational method to identify residues important in creating a protein promoting vibration in enzymes 
2003Protein promoting vibrations in enzyme catalysis - A conserved evolutionary motif 
2002Identification of a protein-promoting vibration in the reaction catalyzed by horse liver alcohol dehydrogenase 
2002Effect of active site mutation Phe 93 → Trp in the horse liver alcohol dehydrogenase enzyme on catalysis: A molecular dynamics study 
2002Barrier passage and protein dynamics in enzymatically catalyzed reactions 
2001Computational method to discover the existence of promoting vibrations for chemical reactions in condensed phases 
2001Internal enzyme motions as a source of catalytic activity: Rate-promoting vibrations and hydrogen tunneling 
2001Nonequilibrium solvation and the quantum kramers problem: Proton transfer in aqueous glycine 
2001Harmonic collective modes in atomic liquids 
2000Neural network methods for identification and optimization of quantum mechanical features needed for bioactivity 
2000Quantum dynamics in condensed phases via extended modes and exact interaction propagator relations 
1999Prediction of inhibitor binding free energies by quantum neural networks. Nucleoside analogues binding to trypanosomal nucleoside hydrolase 
1999Quantum proton transfer coupled to a quantum anharmonic mode 
1999A molecular dynamics quantum Kramers study of proton transfer in solution 
1999Quantum proton transfer with spatially dependent friction: Phenol-amine in methyl chloride 
1999The effect of coupled nonreactive modes on laser control of quantum wave packet dynamics 
1998Proton transfer in benzoic acid crystals: Another look using quantum operator theory 
1998External field control of condensed phase reactions 
1998Temperature dependent spectral densities and quantum activated rate theory 
1998Activated chemistry in the presence of a strongly symmetrically coupled vibration 
1997Large kinetic isotope effects in enzymatic proton transfer and the role of substrate oscillations 
1997Quantum reaction in a condensed phase: Turnover behavior from new adiabatic factorizations and corrections 
1996Quantum activated rates - An evolution operator approach 
1996Nonadiabatic effects in a method that combines classical and quantum mechanics 
1996Molecular electrostatic potential analysis for enzymatic substrates, competitive inhibitors, and transition-state inhibitors 
1996A mixed momentum-position space representation to study quantum vibrational energy transfer 
1996The interaction representation and nonadiabatic corrections to adiabatic evolution operators 
1996The interaction representation and nonadiabatic corrections to adiabatic evolution operators. II. Nonlinear quantum systems 
1996Enzymatic transition states and inhibitor design from principles of classical and quantum chemistry 
1996Quantitative measures of molecular similarity: Methods to analyze transition-state analogs for enzymatic reactions 
1995Vibrational energy transfer in linear hydrocarbon chains: New quantum results 
1994Vibrational energy transfer from resummed evolution operators 
1994Accurate quantum mechanics from high order resummed operator expansions 
1992Effective Feynman propagators and Schrödinger equations for processes coupled to many degrees of freedom 
1992Operator expansions for multidimensional problems: New developments and applications 
1991A density matrix formulation for potential scattering in an oscillating/controlled potential: a model for some biophysical systems 
1990Traffic control architectures for integrated broadband networks 
1989Propagator expansions for softly coupled potentials: A model for complex reaction dynamics 
1983Quantum mechanical rate constants for bimolecular reactions 
1983System-bath decomposition of the reaction path Hamiltonian. II. Rotationally inelastic reactive scattering of H+H sub 2 /sub in three dimensions 
1982System-bath decomposition of the reaction path Hamiltonian for polyatomic scattering: Quantum perturbative treatment 
Grants
Citations
H-Index
Tech
Patents
News
Books
Opportunities