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Results: 1-25/80
Authors:
Lopez, X
York, DM
Dejaegere, A
Karplus, M
Citation: X. Lopez et al., Theoretical studies on the hydrolysis of phosphate diesters in the gas phase, solution, and RNase A, INT J QUANT, 86(1), 2002, pp. 10-26
Authors:
Buck, M
Karplus, M
Citation: M. Buck et M. Karplus, Hydrogen bond energetics: A simulation and statistical analysis of N-methyl acetamide (NMA), water, and human lysozyme, J PHYS CH B, 105(44), 2001, pp. 11000-11015
Authors:
Cui, Q
Elstner, M
Kaxiras, E
Frauenheim, T
Karplus, M
Citation: Q. Cui et al., A QM/MM implementation of the self-consistent charge density functional tight binding (SCC-DFTB) method, J PHYS CH B, 105(2), 2001, pp. 569-585
Authors:
Dinner, AR
Karplus, M
Citation: Ar. Dinner et M. Karplus, The roles of stability and contact order in determining protein folding rates, NAT ST BIOL, 8(1), 2001, pp. 21-22
Authors:
Dobson, CM
Weissmann, C
Pepys, MB
Karplus, M
Citation: Cm. Dobson et al., Prions and the lymphoreticular system - Discussion, PHI T ROY B, 356(1406), 2001, pp. 184-184
Authors:
So, SS
Karplus, M
Citation: Ss. So et M. Karplus, Evaluation of designed ligands by a multiple screening method: Applicationto glycogen phosphorylase inhibitors constructed with a variety of approaches, J COMPUT A, 15(7), 2001, pp. 613-647
Authors:
Schaefer, M
Bartels, C
Leclerc, F
Karplus, M
Citation: M. Schaefer et al., Effective atom volumes for implicit solvent models: Comparison between Voronoi volumes and minimum fluctuation volumes, J COMPUT CH, 22(15), 2001, pp. 1857-1879
Authors:
Dinner, AR
Blackburn, GM
Karplus, M
Citation: Ar. Dinner et al., Uracil-DNA glycosylase acts by substrate autocatalysis, NATURE, 413(6857), 2001, pp. 752-755
Authors:
Vendruscolo, M
Paci, E
Dobson, CM
Karplus, M
Citation: M. Vendruscolo et al., Three key residues form a critical contact network in a protein folding transition state, NATURE, 409(6820), 2001, pp. 641-645
Authors:
Guo, H
Cui, Q
Lipscomb, WN
Karplus, M
Citation: H. Guo et al., Substrate conformational transitions in the active site of chorismate mutase: Their role in the catalytic mechanism, P NAS US, 98(16), 2001, pp. 9032-9037
Authors:
Paci, E
Caflisch, A
Pluckthun, A
Karplus, M
Citation: E. Paci et al., Forces and energetics of hapten-antibody dissociation: A biased molecular dynamics simulation study, J MOL BIOL, 314(3), 2001, pp. 589-605
Authors:
Petrella, RJ
Karplus, M
Citation: Rj. Petrella et M. Karplus, The energetics of off-rotamer protein side-chain conformations, J MOL BIOL, 312(5), 2001, pp. 1161-1175
Authors:
Archontis, G
Simonson, T
Karplus, M
Citation: G. Archontis et al., Binding free energies and free energy components from molecular dynamics and Poisson-Boltzmann calculations. Application to amino acid recognition byaspartyl-tRNA synthetase, J MOL BIOL, 306(2), 2001, pp. 307-327
Exploration of partially unfolded states of human alpha-lactalbumin by molecular dynamics simulation
Authors:
Paci, E
Smith, LJ
Dobson, CM
Karplus, M
Citation: E. Paci et al., Exploration of partially unfolded states of human alpha-lactalbumin by molecular dynamics simulation, J MOL BIOL, 306(2), 2001, pp. 329-347
Authors:
Sliz, P
Michielin, O
Cerottini, JC
Luescher, I
Romero, P
Karplus, M
Wiley, DC
Citation: P. Sliz et al., Crystal structures of two closely related but antigenically distinct HLA-A2/Melanocyte-Melanoma tumor-antigen peptide complexes, J IMMUNOL, 167(6), 2001, pp. 3276-3284
Authors:
van Vlijmen, HWT
Karplus, M
Citation: Hwt. Van Vlijmen et M. Karplus, Normal mode analysis of large systems with icosahedral symmetry: Application to (Dialanine)(60) in full and reduced basis set implementations, J CHEM PHYS, 115(2), 2001, pp. 691-698
Authors:
Andricioaei, I
Karplus, M
Citation: I. Andricioaei et M. Karplus, On the calculation of entropy from covariance matrices of the atomic fluctuations, J CHEM PHYS, 115(14), 2001, pp. 6289-6292
Authors:
Andricioaei, I
Straub, JE
Karplus, M
Citation: I. Andricioaei et al., Simulation of quantum systems using path integrals in a generalized ensemble, CHEM P LETT, 346(3-4), 2001, pp. 274-282
Authors:
Lopez, X
Dejaegere, A
Karplus, M
Citation: X. Lopez et al., Solvent effects on the reaction coordinate of the hydrolysis of phosphatesand sulfates: Application of Hammond and anti-Hammond postulates to understand hydrolysis in solution, J AM CHEM S, 123(47), 2001, pp. 11755-11763
Authors:
Cui, Q
Karplus, M
Citation: Q. Cui et M. Karplus, Triosephosphate isomerase: A theoretical comparison of alternative pathways, J AM CHEM S, 123(10), 2001, pp. 2284-2290
Authors:
Stote, RH
Dejaegere, AP
Lefevre, JF
Karplus, M
Citation: Rh. Stote et al., Multiple conformations of RGDW and DRGDW: A theoretical study and comparison with NMR results, J PHYS CH B, 104(7), 2000, pp. 1624-1636
Authors:
Petrella, RJ
Karplus, M
Citation: Rj. Petrella et M. Karplus, A limiting-case study of protein structure prediction: Energy-based searches of reduced conformational space, J PHYS CH B, 104(47), 2000, pp. 11370-11378
Authors:
Cui, Q
Karplus, M
Citation: Q. Cui et M. Karplus, Molecular properties from combined QM/MM methods. 2. Chemical shifts in large molecules, J PHYS CH B, 104(15), 2000, pp. 3721-3743
Authors:
Karplus, M
Citation: M. Karplus, Aspects of protein reaction dynamics: Deviations from simple behavior, J PHYS CH B, 104(1), 2000, pp. 11-27
Authors:
Reuter, N
Dejaegere, A
Maigret, B
Karplus, M
Citation: N. Reuter et al., Frontier bonds in QM/MM methods: A comparison of different approaches, J PHYS CH A, 104(8), 2000, pp. 1720-1735