KMap

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

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

	2022	$647.1K	Active
Evolving Quantum Mechanical Tunnelling in Enzymes
	2022	$315.9K	Active
Protein Dynamics from Femtoseconds to Milliseconds as Crafted by Natural and Laboratory Evolution: Towards Enzyme Design
	2021	$1.1M	Active
Integrative Approach to Divergent Remodeling in Thin Filament Cardiomyopathies
	2020	$2.5M	Active
The Interaction of Myosin and The Thin Filament: How Mutations Cause Allosteric Dysfunction and Their Connection to Genetic Cardiomyopathy
	2020	$570.0K	Active
CAS: Glyonic Liquids: Sugar-Based Ionic Liquids & Deep Eutectic Solvents from Sustainable Sources for Electrochemical Applications
	2019	$1.9M	Active
Structural Dynamics of Cardiac Myosin-Binding Protein C Regulation
	2019	$1.4M	Active
Rapid Protein Dynamics and Catalysis: Modulation by Laboratory Evolution, Designed Mutation, and Protein Control of Electric Field Environment
	2019	$198.0K	Active
Rapid Protein Dynamics and Catalysis: Modulation by Laboratory Evolution, Designed Mutation, and Protein Control of Electric Field Environment
	2018	$1.9M	Active
A New Paradigm to Incorporate Protein Dynamics into Targeted Small Molecule Design for Sarcomeric Cardiomyopathies: A Proof of Concept for Thin Filament Therapeutics
	2019	$31.5K
Structural Dynamics of Cardiac Myosin-Binding Protein C Regulation

News

2018	Five UA Faculty Members Named Regents' Professors
2012	Professor Links Gene Mutations With Heart Disease Precursors

Publications (127)

Recent

2021	Inverse heavy enzyme isotope effects in methylthioadenosine nucleosidases
2021	A Proposed Mechanism for the Initial Myosin Binding Event on the Cardiac Thin Filament: A Metadynamics Study
2021	Computational and biophysical determination of pathogenicity of variants of unknown significance in cardiac thin filament
2021	Investigation of the Recovery Stroke and ATP Hydrolysis and Changes Caused Due to the Cardiomyopathic Point Mutations in Human Cardiac β Myosin
2020	Multiple Reaction Pathways in the Morphinone Reductase-Catalyzed Hydride Transfer Reaction
2020	Modulating the tension-time integral of the cardiac twitch prevents dilated cardiomyopathy in murine hearts
2020	A Classical Molecular Dynamics Simulation Study of Interfacial and Bulk Solution Aggregation Properties of Dirhamnolipids
2020	Mechanochemical Function of Myosin II: Investigation into the Recovery Stroke and ATP Hydrolysis
2020	Role of Protein Motions in Catalysis by Formate Dehydrogenase
2020	Directed Evolution's Influence on Rapid Density Fluctuations Illustrates How Protein Dynamics Can Become Coupled to Chemistry
2019	FRET-based analysis of the cardiac troponin T linker region reveals the structural basis of the hypertrophic cardiomyopathy-causing Δ160E mutation
2019	Examining the Origin of Catalytic Power of Catechol O-Methyltransferase
2019	Optimization of the Turnover in Artificial Enzymes via Directed Evolution Results in the Coupling of Protein Dynamics to Chemistry
2019	Proof 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
2018	Promoting Vibrations and the Function of Enzymes. Emerging Theoretical and Experimental Convergence
2018	Directed Evolution as a Probe of Rate Promoting Vibrations Introduced via Mutational Change
2018	Mechanistic Insights on Human Phosphoglucomutase Revealed by Transition Path Sampling and Molecular Dynamics Calculations
2018	Inverse enzyme isotope effects in human purine nucleoside phosphorylase with heavy asparagine labels
2018	Unraveling the Differential Aggregation of Anionic and Nonionic Monorhamnolipids at Air-Water and Oil-Water Interfaces: A Classical Molecular Dynamics Simulation Study
2018	Molecular Dynamics Simulation of the Oil Sequestration Properties of a Nonionic Rhamnolipid
2018	Unraveling the Differential Aggregation of Anionic and Nonionic Monorhamnolipids at the Interfaces: A Classical Molecular Dynamics Simulation Study
2018	Mechanism of Cardiac Tropomyosin Transitions on Filamentous Actin As Revealed by All-Atom Steered Molecular Dynamics Simulations
2017	Structurally Linked Dynamics in Lactate Dehydrogenases of Evolutionarily Distinct Species
2017	Incorporating Fast Protein Dynamics into Enzyme Design: A Proposed Mutant Aromatic Amine Dehydrogenase
2017	Clinically Divergent Mutation Effects on the Structure and Function of the Human Cardiac Tropomyosin Overlap
2017	Electric Fields and Fast Protein Dynamics in Enzymes
2017	Catalytic-site design for inverse heavy-enzyme isotope effects in human purine nucleoside phosphorylase
2017	Structural Properties of Nonionic Monorhamnolipid Aggregates in Water Studied by Classical Molecular Dynamics Simulations
2017	Evolution of Aggregate Structure in Solutions of Anionic Monorhamnolipids: Experimental and Computational Results
2016	Path Sampling Methods for Enzymatic Quantum Particle Transfer Reactions
2016	Atomic resolution probe for allostery in the regulatory thin filament
2016	Phase Space Bottlenecks in Enzymatic Reactions
2016	Modulating Enzyme Catalysis through Mutations Designed to Alter Rapid Protein Dynamics
2016	Targeting a Rate-Promoting Vibration with an Allosteric Mediator in Lactate Dehydrogenase
2016	Hydride Transfer in DHFR by Transition Path Sampling, Kinetic Isotope Effects, and Heavy Enzyme Studies
2016	Conformational Heterogeneity in the Michaelis Complex of Lactate Dehydrogenase: An Analysis of Vibrational Spectroscopy Using Markov and Hidden Markov Models
2016	Enzymatic Kinetic Isotope Effects from First-Principles Path Sampling Calculations
2015	Another Look at the Mechanisms of Hydride Transfer Enzymes with Quantum and Classical Transition Path Sampling
2015	Evolution alters the enzymatic reaction coordinate of dihydrofolate reductase
2015	Enzyme Homologues Have Distinct Reaction Paths through Their Transition States
2015	Azepinone-Containing Tetrapeptide Analogues of Melanotropin Lead to Selective hMC4R Agonists and hMC5R Antagonist
2015	Free energy surface of the Michaelis complex of lactate dehydrogenase: a network analysis of microsecond simulations
2014	The enzymatic reaction catalyzed by lactate dehydrogenase exhibits one dominant reaction path,
2013	Changes in protein architecture and subpicosecond protein dynamics impact the reaction catalyzed by lactate dehydrogenase
2013	Conformational freedom in tight binding enzymatic transition-state analogues
2013	Protein dynamics and the enzymatic reaction coordinate
2012	Molecular effects of familial hypertrophic cardiomyopathy-related mutations in the TNT1 domain of cTnT
2012	Barrier crossing in dihydrofolate reductase does not involve a rate-promoting vibration
2012	Mass modulation of protein dynamics associated with barrier crossing in purine nucleoside phosphorylase
2011	The promoting vibration in human heart lactate dehydrogenase is a preferred vibrational channel
2011	Finite temperature application of the corrected propagator method to reactive dynamics in a condensed-phase environment
2011	Reply to comment on Toward identification of the reaction coordinate directly from the transition state ensemble using the kernel PCA method
2011	Protein dynamics and enzymatic chemical barrier passage
2011	A model of calcium activation of the cardiac thin filament
2011	Toward identification of the reaction coordinate directly from the transition state ensemble using the kernel PCA method
2010	On the origin of the chemical barrier and tunneling in enzymes
2010	Slow conformational motions that favor sub-picosecond motions important for catalysis
2010	Dissipative dynamics with the corrected propagator method. Numerical comparison between fully quantum and mixed quantum/classical simulations
2009	The stochastic separatrix and the reaction coordinate for complex systems
2009	Modeling vibrational resonance in linear hydrocarbon chain with a mixed quantum-classical method
2009	Enzymatic transition states and dynamic motion in barrier crossing
2009	Comparison studies of the human heart and bacillus stearothermophilus lactate dehydrogreanse by transition path sampling
2009	Approximate inclusion of quantum effects in transition path sampling
2008	Atomic detail of chemical transformation at the transition state of an enzymatic reaction
2008	Remote mutations and active site dynamics correlate with catalytic properties of purine nucleoside phosphorylase
2008	Tunneling dynamics with a mixed quantum-classical method: Quantum corrected propagator combined with frozen Gaussian wave packets
2008	Transition path sampling study of the reaction catalyzed by purine nucleoside phosphorylase
2008	Tryptophan-free human PNP reveals catalytic site interactions
2007	Reaction coordinate of an enzymatic reaction revealed by transition path sampling
2007	New mixed quantumsemiclassical propagation method
2007	The Quantum Kramers Approach to Enzymatic Hydrogen Transfer - Protein Dynamics as it Couples to Catalysis
2007	Ligand binding and protein dynamics in lactate dehydrogenase
2007	Computational characterization of mutations in cardiac troponin T known to cause familial hypertrophic cardiomyopathy
2006	Computational and theoretical methods to explore the relation between enzyme dynamics and catalysis
2006	Protein dynamics and catalysis: The problems of transition state theory and the subtlety of dynamic control
2006	Effect of enzyme dynamics on catalytic activity
2006	Insight into catalytically relevant correlated motions in human purine nucleoside phosphorylase
2005	A new semiclassical dynamics from the interaction representation
2005	Changes in the chemical and dynamic properties of cardiac troponin T cause discrete cardiomyopathies in transgenic mice
2005	How enzyme dynamics helps catalyze a reaction in atomic detail: A transition path sampling study
2004	Coupling protein dynamics to reaction center electron density in enzymes: An electronic protein promoting vibration in human purine nucleoside phosphorylase
2004	Promoting vibrations in human purine nucleoside phosphorylase. A molecular dynamics and hybrid quantum mechanical/molecular mechanical study
2004	Transition path sampling study of classical rate-promoting vibrations
2004	Donor-acceptor distance and protein promoting vibration coupling to hydride transfer: A possible mechanism for kinetic control in isozymes of human lactate dehydrogenase
2004	Rate-promoting vibrations and coupled hydrogen-electron transfer reactions in the condensed phase: A model for enzymatic catalysis
2003	Langevin equation in momentum space
2003	A computational method to identify residues important in creating a protein promoting vibration in enzymes
2003	Protein promoting vibrations in enzyme catalysis - A conserved evolutionary motif
2002	Identification of a protein-promoting vibration in the reaction catalyzed by horse liver alcohol dehydrogenase
2002	Effect of active site mutation Phe 93 → Trp in the horse liver alcohol dehydrogenase enzyme on catalysis: A molecular dynamics study
2002	Barrier passage and protein dynamics in enzymatically catalyzed reactions
2001	Computational method to discover the existence of promoting vibrations for chemical reactions in condensed phases
2001	Internal enzyme motions as a source of catalytic activity: Rate-promoting vibrations and hydrogen tunneling
2001	Nonequilibrium solvation and the quantum kramers problem: Proton transfer in aqueous glycine
2001	Harmonic collective modes in atomic liquids
2000	Neural network methods for identification and optimization of quantum mechanical features needed for bioactivity
2000	Quantum dynamics in condensed phases via extended modes and exact interaction propagator relations
1999	Prediction of inhibitor binding free energies by quantum neural networks. Nucleoside analogues binding to trypanosomal nucleoside hydrolase
1999	Quantum proton transfer coupled to a quantum anharmonic mode
1999	A molecular dynamics quantum Kramers study of proton transfer in solution
1999	Quantum proton transfer with spatially dependent friction: Phenol-amine in methyl chloride
1999	The effect of coupled nonreactive modes on laser control of quantum wave packet dynamics
1998	Proton transfer in benzoic acid crystals: Another look using quantum operator theory
1998	External field control of condensed phase reactions
1998	Temperature dependent spectral densities and quantum activated rate theory
1998	Activated chemistry in the presence of a strongly symmetrically coupled vibration
1997	Large kinetic isotope effects in enzymatic proton transfer and the role of substrate oscillations
1997	Quantum reaction in a condensed phase: Turnover behavior from new adiabatic factorizations and corrections
1996	Quantum activated rates - An evolution operator approach
1996	Nonadiabatic effects in a method that combines classical and quantum mechanics
1996	Molecular electrostatic potential analysis for enzymatic substrates, competitive inhibitors, and transition-state inhibitors
1996	A mixed momentum-position space representation to study quantum vibrational energy transfer
1996	The interaction representation and nonadiabatic corrections to adiabatic evolution operators
1996	The interaction representation and nonadiabatic corrections to adiabatic evolution operators. II. Nonlinear quantum systems
1996	Enzymatic transition states and inhibitor design from principles of classical and quantum chemistry
1996	Quantitative measures of molecular similarity: Methods to analyze transition-state analogs for enzymatic reactions
1995	Vibrational energy transfer in linear hydrocarbon chains: New quantum results
1994	Vibrational energy transfer from resummed evolution operators
1994	Accurate quantum mechanics from high order resummed operator expansions
1992	Effective Feynman propagators and Schrödinger equations for processes coupled to many degrees of freedom
1992	Operator expansions for multidimensional problems: New developments and applications
1991	A density matrix formulation for potential scattering in an oscillating/controlled potential: a model for some biophysical systems
1990	Traffic control architectures for integrated broadband networks
1989	Propagator expansions for softly coupled potentials: A model for complex reaction dynamics
1983	Quantum mechanical rate constants for bimolecular reactions
1983	System-bath decomposition of the reaction path Hamiltonian. II. Rotationally inelastic reactive scattering of H+H sub 2 /sub in three dimensions
1982	System-bath decomposition of the reaction path Hamiltonian for polyatomic scattering: Quantum perturbative treatment

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