[Todos CMAT] : The 2013 Nobel Prize in Chemistry
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Jue Oct 10 00:10:24 UYST 2013
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Congratulations to the Recipients of the Nobel Prize in Chemistry!
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AIP Publishing: Global Research, Global Reach, World-Class Results.
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The Nobel Prize in Chemistry 2013 was awarded jointly to Martin Karplus,
Michael Levitt and Arieh Warshel "for the development of multiscale
models for complex chemical systems"
Visit the Nobel Prize Resources Page
<http://www.aip.org/nobel/chemistry2013.html?Track=nobelchem2013>>>
AIP Publishing Articles Published by the Nobel Laureates
The articles below are freely available for a limited time.
Contact Electron?Spin Coupling of Nuclear Magnetic Moments
<http://jcp.aip.org/resource/1/jcpsa6/v30/i1/p11_s1?Track=nobelchem2013>
Martin Karplus
J. Chem. Phys.*30*, 11 (1959)
<http://jcp.aip.org/resource/1/jcpsa6/v30/i1/p11_s1?Track=nobelchem2013>
Exchange Reactions with Activation Energy. I. Simple Barrier Potential
for (H, H_2 )
<http://jcp.aip.org/resource/1/jcpsa6/v43/i9/p3259_s1?Track=nobelchem2013>
M. Karplus, R. N. Porter, R. D. Sharma
J. Chem. Phys.*43*, 3259 (1965)
<http://jcp.aip.org/resource/1/jcpsa6/v43/i9/p3259_s1?Track=nobelchem2013>
Potential Energy Surface for H_3
<http://jcp.aip.org/resource/1/jcpsa6/v40/i4/p1105_s1?Track=nobelchem2013>
R. N. Porter, M. Karplus
J. Chem. Phys.*40*, 1105 (1964)
<http://jcp.aip.org/resource/1/jcpsa6/v40/i4/p1105_s1?Track=nobelchem2013>
Theoretical Interpretation of Carbon?13 Hyperfine Interactions in
Electron Spin Resonance Spectra
<http://jcp.aip.org/resource/1/jcpsa6/v35/i4/p1312_s1?Track=nobelchem2013>
Martin Karplus, George K. Fraenkel
J. Chem. Phys.*35*, 1312 (1961)
<http://jcp.aip.org/resource/1/jcpsa6/v35/i4/p1312_s1?Track=nobelchem2013>
Simulation of activation free energies in molecular systems
<http://jcp.aip.org/resource/1/jcpsa6/v105/i5/p1902_s1?Track=nobelchem2013>
Eyal Neria, Stefan Fischer, Martin Karplus
J. Chem. Phys.*105*, 1902 (1996)
<http://jcp.aip.org/resource/1/jcpsa6/v105/i5/p1902_s1?Track=nobelchem2013>
Approximations to Hartree?Fock Perturbation Theory
<http://jcp.aip.org/resource/1/jcpsa6/v44/i2/p505_s1?Track=nobelchem2013>
P. W. Langhoff, M. Karplus, R. P. Hurst
J. Chem. Phys.*44*, 505 (1966)
<http://jcp.aip.org/resource/1/jcpsa6/v44/i2/p505_s1?Track=nobelchem2013>
Correlation effects in the spectra of polyenes
<http://jcp.aip.org/resource/1/jcpsa6/v64/i11/p4422_s1?Track=nobelchem2013>
K. Schulten, I. Ohmine, M. Karplus
J. Chem. Phys.*64*, 4422 (1976)
<http://jcp.aip.org/resource/1/jcpsa6/v64/i11/p4422_s1?Track=nobelchem2013>
Theory of Carbon NMR Chemical Shifts in Conjugated Molecules
<http://jcp.aip.org/resource/1/jcpsa6/v38/i12/p2803_s1?Track=nobelchem2013>
M. Karplus, J. A. Pople
J. Chem. Phys.*38*, 2803 (1963)
<http://jcp.aip.org/resource/1/jcpsa6/v38/i12/p2803_s1?Track=nobelchem2013>
Perturbed Hartree?Fock Theory. I. Diagrammatic Double?Perturbation
Analysis
<http://jcp.aip.org/resource/1/jcpsa6/v50/i9/p3649_s1?Track=nobelchem2013>
T. C. Caves, M. Karplus
J. Chem. Phys.*50*, 3649 (1969)
<http://jcp.aip.org/resource/1/jcpsa6/v50/i9/p3649_s1?Track=nobelchem2013>
The topology of multidimensional potential energy surfaces: Theory and
application to peptide structure and kinetics
<http://jcp.aip.org/resource/1/jcpsa6/v106/i4/p1495_s1?Track=nobelchem2013>
Oren M. Becker, Martin Karplus
J. Chem. Phys.*106*, 1495 (1997)
<http://jcp.aip.org/resource/1/jcpsa6/v106/i4/p1495_s1?Track=nobelchem2013>
Consistent Force Field for Calculations of Conformations, Vibrational
Spectra, and Enthalpies of Cycloalkane and /n/?Alkane Molecules
<http://jcp.aip.org/resource/1/jcpsa6/v49/i11/p5116_s1?Track=nobelchem2013>
S. Lifson, A. Warshel
J. Chem. Phys.*49*, 5116 (1968)
<http://jcp.aip.org/resource/1/jcpsa6/v49/i11/p5116_s1?Track=nobelchem2013>
A surface constrained all?atom solvent model for effective simulations
of polar solutions
<http://jcp.aip.org/resource/1/jcpsa6/v91/i6/p3647_s1?Track=nobelchem2013>
Gregory King, Arieh Warshel
J. Chem. Phys.*91*, 3647 (1989)
<http://jcp.aip.org/resource/1/jcpsa6/v91/i6/p3647_s1?Track=nobelchem2013>
Investigation of the free energy functions for electron transfer
reactions
<http://jcp.aip.org/resource/1/jcpsa6/v93/i12/p8682_s1?Track=nobelchem2013>
Gregory King, Arieh Warshel
J. Chem. Phys.*93*, 8682 (1990)
<http://jcp.aip.org/resource/1/jcpsa6/v93/i12/p8682_s1?Track=nobelchem2013>
Consistent Force Field Calculations. II. Crystal Structures, Sublimation
Energies, Molecular and Lattice Vibrations, Molecular Conformations, and
Enthalpies of Alkanes
<http://jcp.aip.org/resource/1/jcpsa6/v53/i2/p582_s1?Track=nobelchem2013>
Arieh Warshel, Shneior Lifson
J. Chem. Phys.*53*, 582 (1970)
<http://jcp.aip.org/resource/1/jcpsa6/v53/i2/p582_s1?Track=nobelchem2013>
Renormalized configuration interaction method for electron correlation
in the excited states of polyenes
<http://jcp.aip.org/resource/1/jcpsa6/v68/i5/p2298_s1?Track=nobelchem2013>
I. Ohmine, M. Karplus, Klaus Schulten
J. Chem. Phys.*68*, 2298 (1978)
<http://jcp.aip.org/resource/1/jcpsa6/v68/i5/p2298_s1?Track=nobelchem2013>
A local reaction field method for fast evaluation of long?range
electrostatic interactions in molecular simulations
<http://jcp.aip.org/resource/1/jcpsa6/v97/i5/p3100_s1?Track=nobelchem2013>
Frederick S. Lee, Arieh Warshel
J. Chem. Phys.*97*, 3100 (1992)
<http://jcp.aip.org/resource/1/jcpsa6/v97/i5/p3100_s1?Track=nobelchem2013>
Calculations of resonance Raman spectra of conjugated molecules
<http://jcp.aip.org/resource/1/jcpsa6/v66/i12/p5477_s1?Track=nobelchem2013>
Arieh Warshel, Pnina Dauber
J. Chem. Phys.*66*, 5477 (1977)
<http://jcp.aip.org/resource/1/jcpsa6/v66/i12/p5477_s1?Track=nobelchem2013>
On the calculation of entropy from covariance matrices of the atomic
fluctuations
<http://jcp.aip.org/resource/1/jcpsa6/v115/i14/p6289_s1?Track=nobelchem2013>
Ioan Andricioaei, Martin Karplus
J. Chem. Phys.*115*, 6289 (2001)
<http://jcp.aip.org/resource/1/jcpsa6/v115/i14/p6289_s1?Track=nobelchem2013>
Simulation of the dynamics of electron transfer reactions in polar
solvents: Semiclassical trajectories and dispersed polaron approaches
<http://jcp.aip.org/resource/1/jcpsa6/v84/i9/p4938_s1?Track=nobelchem2013>
Arieh Warshel, Jenn?Kang Hwang
J. Chem. Phys.*84*, 4938 (1986)
<http://jcp.aip.org/resource/1/jcpsa6/v84/i9/p4938_s1?Track=nobelchem2013>
Calculation of vibronic structure of the ???? transition of /trans/? and
/cis/?stilbene
<http://jcp.aip.org/resource/1/jcpsa6/v62/i1/p214_s1?Track=nobelchem2013>
A. Warshel
J. Chem. Phys.*62*, 214 (1975)
<http://jcp.aip.org/resource/1/jcpsa6/v62/i1/p214_s1?Track=nobelchem2013>
Microscopic simulations of macroscopic dielectric constants of solvated
proteins
<http://jcp.aip.org/resource/1/jcpsa6/v95/i6/p4366_s1?Track=nobelchem2013>
Gregory King, Frederick S. Lee, Arieh Warshel
J. Chem. Phys.*95*, 4366 (1991)
<http://jcp.aip.org/resource/1/jcpsa6/v95/i6/p4366_s1?Track=nobelchem2013>
Equilibrium thermodynamics of homopolymers and clusters: Molecular
dynamics and Monte Carlo simulations of systems with square-well
interactions
<http://jcp.aip.org/resource/1/jcpsa6/v107/i24/p10691_s1?Track=nobelchem2013>
Yaoqi Zhou, Martin Karplus, John M. Wichert, Carol K. Hall
J. Chem. Phys.*107*, 10691 (1997)
<http://jcp.aip.org/resource/1/jcpsa6/v107/i24/p10691_s1?Track=nobelchem2013>
Photodynamics of polyenes: The effect of electron correlation on
potential surfaces
<http://jcp.aip.org/resource/1/jcpsa6/v73/i10/p5230_s1?Track=nobelchem2013>
A.C. Lasaga, R. J. Aerni, M. Karplus
J. Chem. Phys.*73*, 5230 (1980)
<http://jcp.aip.org/resource/1/jcpsa6/v73/i10/p5230_s1?Track=nobelchem2013>
The distance fluctuation criterion for melting: Comparison of
square-well and Morse potential models for clusters and homopolymers
<http://jcp.aip.org/resource/1/jcpsa6/v116/i5/p2323_s1?Track=nobelchem2013>
Yaoqi Zhou, Martin Karplus, Keith D. Ball, R. Stephen Berry
J. Chem. Phys.*116*, 2323 (2002)
<http://jcp.aip.org/resource/1/jcpsa6/v116/i5/p2323_s1?Track=nobelchem2013>
Quantum corrections for rate constants of diabatic and adiabatic
reactions in solutions
<http://jcp.aip.org/resource/1/jcpsa6/v93/i6/p4003_s1?Track=nobelchem2013>
A. Warshel, Z. T. Chu
J. Chem. Phys.*93*, 4003 (1990)
<http://jcp.aip.org/resource/1/jcpsa6/v93/i6/p4003_s1?Track=nobelchem2013>
Effective coupling in bridged electron transfer molecules: Computational
formulation and examples
<http://jcp.aip.org/resource/1/jcpsa6/v96/i7/p5272_s1?Track=nobelchem2013>
Jeffrey W. Evenson, Martin Karplus
J. Chem. Phys.*96*, 5272 (1992)
<http://jcp.aip.org/resource/1/jcpsa6/v96/i7/p5272_s1?Track=nobelchem2013>
Intermolecular Potentials for N_2 Molecules and the Lattice Vibrations
of Solid ??N_2
<http://jcp.aip.org/resource/1/jcpsa6/v52/i6/p3012_s1?Track=nobelchem2013>
Teh?Soong Kuan, Arieh Warshel, O. Schnepp
J. Chem. Phys.*52*, 3012 (1970)
<http://jcp.aip.org/resource/1/jcpsa6/v52/i6/p3012_s1?Track=nobelchem2013>
Free energy disconnectivity graphs: Application to peptide models
<http://jcp.aip.org/resource/1/jcpsa6/v117/i23/p10894_s1?Track=nobelchem2013>
Sergei V. Krivov, Martin Karplus
J. Chem. Phys.*117*, 10894 (2002)
<http://jcp.aip.org/resource/1/jcpsa6/v117/i23/p10894_s1?Track=nobelchem2013>
Brownian dynamics simulation of a lipid chain in a membrane bilayer
<http://jcp.aip.org/resource/1/jcpsa6/v89/i2/p1112_s1?Track=nobelchem2013>
Richard W. Pastor, Richard M. Venable, Martin Karplus
J. Chem. Phys.*89*, 1112 (1988)
<http://jcp.aip.org/resource/1/jcpsa6/v89/i2/p1112_s1?Track=nobelchem2013>
Molecular properties from combined QM/MM methods. I. Analytical second
derivative and vibrational calculations
<http://jcp.aip.org/resource/1/jcpsa6/v112/i3/p1133_s1?Track=nobelchem2013>
Qiang Cui, Martin Karplus
J. Chem. Phys.*112*, 1133 (2000)
<http://jcp.aip.org/resource/1/jcpsa6/v112/i3/p1133_s1?Track=nobelchem2013>
Dynamics of molecules with internal degrees of freedom by multiple
time?step methods
<http://jcp.aip.org/resource/1/jcpsa6/v99/i10/p8063_s1?Track=nobelchem2013>
Masakatsu Watanabe, Martin Karplus
J. Chem. Phys.*99*, 8063 (1993)
<http://jcp.aip.org/resource/1/jcpsa6/v99/i10/p8063_s1?Track=nobelchem2013>
A simulation based model of NMR /T/_1 relaxation in lipid bilayer
vesicles
<http://jcp.aip.org/resource/1/jcpsa6/v89/i2/p1128_s1?Track=nobelchem2013>
Richard W. Pastor, Richard M. Venable, Martin Karplus, Attila Szabo
J. Chem. Phys.*89*, 1128 (1988)
<http://jcp.aip.org/resource/1/jcpsa6/v89/i2/p1128_s1?Track=nobelchem2013>
Temperature dependence of the folding rate in a simple protein model:
Search for a ?glass? transition
<http://jcp.aip.org/resource/1/jcpsa6/v108/i15/p6466_s1?Track=nobelchem2013>
A. Gutin, A. Sali, V. Abkevich, M. Karplus, E. I. Shakhnovich
J. Chem. Phys.*108*, 6466 (1998)
<http://jcp.aip.org/resource/1/jcpsa6/v108/i15/p6466_s1?Track=nobelchem2013>
Inelastic neutron scattering analysis of low?frequency motions in
proteins: Harmonic and damped harmonic models of bovine pancreatic
tryspin inhibitor
<http://jcp.aip.org/resource/1/jcpsa6/v93/i5/p2974_s1?Track=nobelchem2013>
Jeremy Smith, Stephen Cusack, Bruce Tidor, Martin Karplus
J. Chem. Phys.*93*, 2974 (1990)
<http://jcp.aip.org/resource/1/jcpsa6/v93/i5/p2974_s1?Track=nobelchem2013>
Ab /initio/ studies of polyenes. I. 1,3?butadiene
<http://jcp.aip.org/resource/1/jcpsa6/v94/i5/p3679_s1?Track=nobelchem2013>
Hong Guo, Martin Karplus
J. Chem. Phys.*94*, 3679 (1991)
<http://jcp.aip.org/resource/1/jcpsa6/v94/i5/p3679_s1?Track=nobelchem2013>
Phase diagram of a model protein derived by exhaustive enumeration of
the conformations
<http://jcp.aip.org/resource/1/jcpsa6/v101/i2/p1444_s1?Track=nobelchem2013>
A. Dinner, A. ?ali, M. Karplus, E. Shakhnovich
J. Chem. Phys.*101*, 1444 (1994)
<http://jcp.aip.org/resource/1/jcpsa6/v101/i2/p1444_s1?Track=nobelchem2013>
Theoretical study of the ground?state vibrations of the linear polyenes
<http://jcp.aip.org/resource/1/jcpsa6/v85/i11/p6550_s1?Track=nobelchem2013>
R. J. Hemley, B. R. Brooks, M. Karplus
J. Chem. Phys.*85*, 6550 (1986)
<http://jcp.aip.org/resource/1/jcpsa6/v85/i11/p6550_s1?Track=nobelchem2013>
Vibrational analysis of the lowest ^1 /B/^+ _u state of trans,trans
1,3,5,7?octatetraene^a )
<http://jcp.aip.org/resource/1/jcpsa6/v80/i1/p23_s1?Track=nobelchem2013>
Bryan E. Kohler, Thomas A. Spiglanin, Russell J. Hemley, Martin Karplus
J. Chem. Phys.*80*, 23 (1984)
<http://jcp.aip.org/resource/1/jcpsa6/v80/i1/p23_s1?Track=nobelchem2013>
Simulation of conformational transitions by the restricted
perturbation?targeted molecular dynamics method
<http://jcp.aip.org/resource/1/jcpsa6/v122/i11/p114903_s1?Track=nobelchem2013>
Arjan van der Vaart, Martin Karplus
J. Chem. Phys.*122*, 114903 (2005)
<http://jcp.aip.org/resource/1/jcpsa6/v122/i11/p114903_s1?Track=nobelchem2013>
Free energy simulations: Use of reverse cumulative averaging to
determine the equilibrated region and the time required for convergence
<http://jcp.aip.org/resource/1/jcpsa6/v120/i6/p2618_s1?Track=nobelchem2013>
Wei Yang, Ryan Bitetti-Putzer, Martin Karplus
J. Chem. Phys.*120*, 2618 (2004)
<http://jcp.aip.org/resource/1/jcpsa6/v120/i6/p2618_s1?Track=nobelchem2013>
Inelastic neutron scattering analysis of low frequency motion in
proteins: A normal mode study of the bovine pancreatic trypsin inhibitor
<http://jcp.aip.org/resource/1/jcpsa6/v85/i6/p3636_s1?Track=nobelchem2013>
Jeremy Smith, Stephen Cusack, Ulrik Pezzeca, Bernard Brooks, Martin Karplus
J. Chem. Phys.*85*, 3636 (1986)
<http://jcp.aip.org/resource/1/jcpsa6/v85/i6/p3636_s1?Track=nobelchem2013>
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