2013 Chemistry Nobel Prize Resources (cont'd)

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AIP Journal and Proceedings Articles by Martin Karplus Related to Complex and Biological Systems (cont'd from previous page)

Free energy disconnectivity graphs: Application to peptide models
Sergei V. Krivov and Martin Karplus
J. Chem. Phys. 117, 10894 (2002)

Combining ab initio and density functional theories with semiempirical methods
Qiang Cui, Hong Guo, and Martin Karplus
J. Chem. Phys. 117, 5617 (2002)

Simulation of proton transfer along ammonia wires: An "ab initio" and semiempirical density functional comparison of potentials and classical molecular dynamics
Markus Meuwly and Martin Karplus
J. Chem. Phys. 116, 2572 (2002)

The distance fluctuation criterion for melting: Comparison of square-well and Morse potential models for clusters and homopolymers
Yaoqi Zhou, Martin Karplus, Keith D. Ball, and R. Stephen Berry
J. Chem. Phys. 116, 2323 (2002)

On the calculation of entropy from covariance matrices of the atomic fluctuations
Ioan Andricioaei and Martin Karplus
J. Chem. Phys. 115, 6289 (2001)

Normal mode analysis of large systems with icosahedral symmetry: Application to (Dialanine)60 in full and reduced basis set implementations
Herman W. T. van Vlijmen and Martin Karplus
J. Chem. Phys. 115, 691 (2001)

Molecular properties from combined QM/MM methods. I. Analytical second derivative and vibrational calculations
Qiang Cui and Martin Karplus
J. Chem. Phys. 112, 1133 (2000)

Determination of equilibrium properties of biomolecular systems using multidimensional adaptive umbrella sampling
Christian Bartels, Michael Schaefer, and Martin Karplus
J. Chem. Phys. 111, 8048 (1999)

On the potential surface of the locally enhanced sampling approximation
Collin M. Stultz and Martin Karplus
J. Chem. Phys. 109, 8809 (1998)

Temperature dependence of the folding rate in a simple protein model: Search for a "glass" transition
A. Gutin, A. Sali, V. Abkevich, M. Karplus, and E. I. Shakhnovich
J. Chem. Phys. 108, 6466 (1998)

Equilibrium thermodynamics of homopolymers and clusters: Molecular dynamics and Monte Carlo simulations of systems with square-well interactions
Yaoqi Zhou, Martin Karplus, John M. Wichert, and Carol K. Hall
J. Chem. Phys. 107, 10691 (1997)

The topology of multidimensional potential energy surfaces: Theory and application to peptide structure and kinetics
Oren M. Becker and Martin Karplus
J. Chem. Phys. 106, 1495 (1997)

Cumulant expansion of the free energy: Application to free energy derivatives and component analysis
G. Archontis and M. Karplus
J. Chem. Phys. 105, 11246 (1996)

A position dependent friction model for solution reactions in the high friction regime: Proton transfer in triosephosphate isomerase (TIM)
Eyal Neria and Martin Karplus
J. Chem. Phys. 105, 10812 (1996)

The Jacobian factor in free energy simulations
Stefan Boresch and Martin Karplus
J. Chem. Phys. 105, 5145 (1996)

Simulation of activation free energies in molecular systems
Eyal Neria, Stefan Fischer, and Martin Karplus
J. Chem. Phys. 105, 1902 (1996)

Temperature quench echoes in proteins
Dong Xu, Klaus Schulten, Oren M. Becker, and Martin Karplus
J. Chem. Phys. 103, 3112 (1995)

Phase diagram of a model protein derived by exhaustive enumeration of the conformations
A. Dinner, A. Šali, M. Karplus, and E. Shakhnovich
J. Chem. Phys. 101, 1444 (1994)

Dynamics of molecules with internal degrees of freedom by multiple time-step methods
Masakatsu Watanabe and Martin Karplus
J. Chem. Phys. 99, 8063 (1993)

Effective coupling in bridged electron transfer molecules: Computational formulation and examples
Jeffrey W. Evenson and Martin Karplus
J. Chem. Phys. 96, 5272 (1992)

Analysis of the Stability Mutant Ile96-->Ala in Barnase, Based on Free Energy Simulations
S. J. Wodak, M. Prévost, B. Tidor, and M. Karplus
AIP Conf. Proc. 239, 283 (1991)

Motions in Alanine Crystals
J. Garen, J. Smith, M. Field, and M Karplus
AIP Conf. Proc. 239, 236 (1991)

Molecular Dynamics of Carbon Monoxide After Photodissociation from Myoglobin
John E. Straub and Martin Karplus
AIP Conf. Proc. 239, 147 (1991)

On the Treatment of Electrostatic Interactions in Biomolecular Simulations
R. H. Stote, D. J. States, and M. Karplus
AIP Conf. Proc. 239, 117 (1991)

Ab initio studies of polyenes. I. 1,3-butadiene
Hong Guo and Martin Karplus
J. Chem. Phys. 94, 3679 (1991)

Inelastic neutron scattering analysis of low-frequency motions in proteins: Harmonic and damped harmonic models of bovine pancreatic tryspin inhibitor
Jeremy Smith, Stephen Cusack, Bruce Tidor, and Martin Karplus
J. Chem. Phys. 93, 2974 (1990)

Basis set and polarization function effects on optimized geometries and harmonic frequencies at the second-order Mřller–Plesset perturbation level
Hong Guo and Martin Karplus
J. Chem. Phys. 91, 1719 (1989)

A simulation based model of NMR T1 relaxation in lipid bilayer vesicles
Richard W. Pastor, Richard M. Venable, Martin Karplus, and Attila Szabo
J. Chem. Phys. 89, 1128 (1988)

Brownian dynamics simulation of a lipid chain in a membrane bilayer
Richard W. Pastor, Richard M. Venable, and Martin Karplus
J. Chem. Phys. 89, 1112 (1988)

Theoretical study of the ground-state vibrations of the linear polyenes
R. J. Hemley, B. R. Brooks, and M. Karplus
J. Chem. Phys. 85, 6550 (1986)

Inelastic neutron scattering analysis of low frequency motion in proteins: A normal mode study of the bovine pancreatic trypsin inhibitor
Jeremy Smith, Stephen Cusack, Ulrik Pezzeca, Bernard Brooks, and Martin Karplus
J. Chem. Phys. 85, 3636 (1986)

Electronic structure of the MoFe3S4(SH)3 - 6 ion: A broken-symmetry metal–sulfur cluster
Michael Cook and Martin Karplus
J. Chem. Phys. 83, 6344 (1985)

The potential of mean force between polyatomic molecules in polar molecular solvents
B. Montgomery Pettitt and Martin Karplus
J. Chem. Phys. 83, 781 (1985)

Vibrational analysis of the lowest 1B + u state of trans,trans 1,3,5,7-octatetraenea)
Bryan E. Kohler, Thomas A. Spiglanin, Russell J. Hemley, and Martin Karplus
J. Chem. Phys. 80, 23 (1984)

Photodynamics of polyenes: The effect of electron correlation on potential surfaces
A. C. Lasaga, R. J. Aerni, and M. Karplus
J. Chem. Phys. 73, 5230 (1980)

Excitation operators and the extended random phase approximation: II. Applications
A. C. Lasaga and M. Karplus
J. Chem. Phys. 71, 1218 (1979)

Renormalized configuration interaction method for electron correlation in the excited states of polyenes
I. Ohmine, M. Karplus, and Klaus Schulten
J. Chem. Phys. 68, 2298 (1978)

Correlation effects in the spectra of polyenes
K. Schulten, I. Ohmine, and M. Karplus
J. Chem. Phys. 64, 4422 (1976)