- Operator expansions for multidimensional problems: New developments and applications
- a few nanoseconds of protein-ligand motions, a small fraction of a single catalytic turnover4. Transition-state lifetimes have a lower limit
- The effect of coupled nonreactive modes on laser control of quantum wave packet dynamics
- Z. Phys. Chem. ( ) / DOI . /zpch. . by Oldenbourg Wissenscha sverlag, Munchen
- A molecular dynamics quantum Kramers study of proton transfer in solution
- Downloaded 25 Mar 2008 to 129.98.60.142. Redistribution subject to AIP license or copyright; see http://jcp.aip.org/jcp/copyright.jsp Downloaded 25 Mar 2008 to 129.98.60.142. Redistribution subject to AIP license or copyright; see http://jcp.aip.org/jcp/c
- Vibrational energy transfer from resummed evolution operators Steven D. Schwartz
- New mixed quantum/semiclassical propagation method Dimitri Antoniou and David Gelman
- Received: 16 July 2009, Revised: 2 October 2009, Accepted: 6 January 2010, Published online in Wiley InterScience: 30 March 2010 On the origin of the chemical barrier and
- Quantum Neural Networks Can Predict Binding Free Energies for
- Nonadiabatic effects in a method that combines classical and quantum Dimitri Antoniou and Steven D. Schwartz
- Published: February 21, 2011 r 2011 American Chemical Society 2465 dx.doi.org/10.1021/jp111682x |J. Phys. Chem. B 2011, 115, 24652469
- Remote Mutations and Active Site Dynamics Correlate with Catalytic Properties of Purine Nucleoside Phosphorylase
- 398 TRANSITION-STATE DETERMINATION AND INHIBITORS [15] [I 5] Computational Methods for Transition State and
- ?Author to whom correspondence should be addressed. J. theor. Biol. (2000) 206, 27}45
- Nonequilibrium Solvation and the Quantum Kramers Problem: Proton Transfer in Aqueous Glycine
- Journal of Theoretical and Computational Chemistry Vol. 4, No. 4 (2005) 10931100
- Effect of Active Site Mutation Phe 93 f Trp in the Horse Liver Alcohol Dehydrogenase Enzyme on Catalysis: A Molecular Dynamics Study
- The interaction representation and nonadiabatic corrections to adiabatic evolution operators
- Atomic detail of chemical transformation at the transition state of an enzymatic reaction
- Reaction coordinate of an enzymatic reaction revealed by transition path sampling
- External field control of condensed phase reactions Peter Gross and Steven D. Schwartza)
- Tunneling dynamics with a mixed quantum-classical method: Quantum corrected propagator combined with frozen Gaussian wave packets
- Identification of a Protein-Promoting Vibration in the Reaction Catalyzed by Horse Liver Alcohol Dehydrogenase
- A Computational Method to Identify Residues Important in Creating a Protein Promoting Vibration in Enzymes
- Protein dynamics and catalysis: the problems of transition state theory and the subtlety
- Changes in the chemical and dynamic properties of cardiac troponin T cause discrete
- A mixed momentum-position space representation to study quantum vibrational energy transfer
- Approximate inclusion of quantum effects in transition path sampling Dimitri Antoniou1
- Molecular Electrostatic Potential Analysis for Enzymatic Substrates, Competitive Inhibitors, and Transition-State
- Comparison Studies of the Human Heart and Bacillus stearothermophilus Lactate Dehydrogreanse by Transition Path Sampling
- Modeling vibrational resonance in linear hydrocarbon chain with a mixed quantum-classical method
- Quantitative Measures of Molecular Similarity:Methods to Analyze
- How Enzyme Dynamics Helps Catalyze a Reaction in Atomic Detail: A Transition Path Sampling Study
- Proc. Natl. Acad. Sci. USA Vol. 94, pp. 1236012365, November 1997
- Internal Enzyme Motions as a Source of Catalytic Activity: Rate-Promoting Vibrations and Hydrogen Tunneling
- Journal of Theoretical and Computational Chemistry, Vol. 2, No. 2 (2003) 163169 c World Scientific Publishing Company
- Response to Comment on "Effect of Active Site Mutation Phe93 f Trp in the Horse Liver
- Donor-Acceptor Distance and Protein Promoting Vibration Coupling to Hydride Transfer: A Possible Mechanism for Kinetic Control in Isozymes of Human Lactate Dehydrogenase
- Slow Conformational Motions That Favor Sub-picosecond Motions Important for Catalysis J. R. Exequiel T. Pineda,
- Promoting Vibrations in Human Purine Nucleoside Phosphorylase. A Molecular Dynamics and Hybrid Quantum
- Tryptophan-Free Human PNP Reveals Catalytic Site Interactions Mahmoud Ghanem,
- The stochastic separatrix and the reaction coordinate for complex systems Dimitri Antoniou1
- Supporting Information Saen-oon et al. 10.1073/pnas.0808413105
- Barrier passage and protein dynamics in enzymatically catalyzed Dimitri Antoniou1
- Effect of enzyme dynamics on catalytic activity DIMITRI ANTONIOU, JODI BASNER, SARA NU N~ EZ and STEVEN D. SCHWARTZ
- 1st Reading August 8, 2007 16:35 WSPC/178-JTCC 00327
- Volume 185, number I,2 CHEMICAL PHYSICS LETTERS 11 October I99 1 A density matrix formulation for potential scattering
- Effective Feynman propagators and SchrOdinger equations for processes coupled to many degrees of freedom
- Accurate quantum mechanics from high order resummed operator Steven D. Schwartz
- The interaction representation and nonadiabatic corrections to adiabatic evolution operators. II. Nonlinear quantum systems
- Quantum activated rates--an evolution operator approach Steven D. Schwartz
- Quantum reaction in a condensed phase: Turnover behavior from new adiabatic factorizations and corrections
- Proton transfer in benzoic acid crystals: Another look using quantum operator theory
- Quantum proton transfer coupled to a quantum anharmonic mode Rakesh Karmacharya
- Activated chemistry in the presence of a strongly symmetrically coupled Dimitri Antoniou and Steven D. Schwartz
- Temperature dependent spectral densities and quantum activated rate theory
- Rate-promoting vibrations and coupled hydrogenelectron transfer reactions in the condensed phase: A model for enzymatic catalysis
- Transition path sampling study of classical rate-promoting vibrations Dimitri Antoniou, Mohammad Ramin Abolfath,a)
- Quantum proton transfer with spatially dependent friction: Phenol-amine in methyl chloride
- Langevin equation in momentum space Dimitri Antoniou and Steven D. Schwartza)
- Dissipative dynamics with the corrected propagator method. Numerical comparison between fully quantum and mixed quantum/classical simulations
- THE JOURNAL OF CHEMICAL PHYSICS 134, 034109 (2011) Finite temperature application of the corrected propagator method
- PROTON TRANSFER IN CONDENSED PHASES: BEYOND THE QUANTUM KRAMERS PARADIGM
- Enzymatic Transition States and Inhibitor Design from Principles
- Prediction of Inhibitor Binding Free Energies by Quantum Neural Networks. Nucleoside Analogues Binding to Trypanosomal Nucleoside Hydrolase
- Journal of Theoretical and Computational Chemistry Vol. 3, No. 4 (2004) 501509
- Propagator expansions for sOftly coupled potentials: A model for complex reaction dynamics
- System-bath decomposition of the reaction path Hamiltonian. II. Rotationally inelastic reactive scattering of
- Quantum dynamics in condensed phases via extended modes and exact interaction propagator relations
- Vibrational energy transfer in linear hydrocarbon chains: New quantum results
- Insight into Catalytically Relevant Correlated Motions in Human Purine Nucleoside Phosphorylase
- Computational and Theoretical Methods to Explore the Relation between Enzyme Dynamics and Catalysis
- System-bath decomposition of the reaction path Hamiltonian for polyatomic scattering: Quantum
- A computational method to discover the existence of promoting vibrations for chemical reactions in condensed phases
- APPROXIMATE QUANTUM MECHANICAL METHODS FOR RATE COMPUTATION
- Supporting Information for Computational Modeling of Cardiac Troponin Dynamics: Elucidating a
- Hydrogen-Transfer Reactions. Edited by J. T. Hynes, J. P. Klinman, H.-H. Limbach, and R. L. Schowen Copyright 8 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
- A Model of Calcium Activation of the Cardiac Thin Filament Edward P. Manning,
- r XXXX American Chemical Society A dx.doi.org/10.1021/jp207876k |J. Phys. Chem. B XXXX, XXX, 000000 FEATURE ARTICLE
- r XXXX American Chemical Society A dx.doi.org/10.1021/jp210347h |J. Phys. Chem. B XXXX, XXX, 000000 pubs.acs.org/JPCB
- Published: September 19, 2011 r 2011 American Chemical Society 12674 dx.doi.org/10.1021/jp207463g |J. Phys. Chem. B 2011, 115, 1267412675
