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Results: 1-25/31
Authors:
Diaz, N
Suarez, D
Sordo, TL
Merz, KM
Citation: N. Diaz et al., Acylation of class a beta-lactamases by penicillins: A theoretical examination of the role of serine 130 and the beta-lactam carboxylate group, J PHYS CH B, 105(45), 2001, pp. 11302-11313
Authors:
Diller, DJ
Merz, KM
Citation: Dj. Diller et Km. Merz, High throughput docking for library design and library prioritization, PROTEINS, 43(2), 2001, pp. 113-124
Authors:
Dixon, SL
Merz, KM
Citation: Sl. Dixon et Km. Merz, One-dimensional molecular representations and similarity calculations: Methodology and validation, J MED CHEM, 44(23), 2001, pp. 3795-3809
Authors:
Diaz, N
Suarez, D
Sordo, TL
Merz, KM
Citation: N. Diaz et al., Molecular dynamics study of the IIA binding site in human serum albumin: Influence of the protonation state of Lys195 and Lys199, J MED CHEM, 44(2), 2001, pp. 250-260
Authors:
Diaz, N
Suarez, D
Merz, KM
Citation: N. Diaz et al., Molecular dynamics simulations of the mononuclear zinc-beta-lactamase fromBacillus cereus complexed with benzylpenicillin and a quantum chemical study of the reaction mechanism, J AM CHEM S, 123(40), 2001, pp. 9867-9879
Authors:
Diaz, N
Suarez, D
Sordo, TL
Merz, KM
Citation: N. Diaz et al., A theoretical study of the aminolysis reaction of lysine 199 of human serum albumin with benzylpenicillin: Consequences for immunochemistry of penicillins, J AM CHEM S, 123(31), 2001, pp. 7574-7583
Authors:
Suarez, D
Merz, KM
Citation: D. Suarez et Km. Merz, Quantum chemical study of ester aminolysis catalyzed by a single adenine: A reference reaction for the ribosomal peptide synthesis, J AM CHEM S, 123(31), 2001, pp. 7687-7690
Authors:
Shim, JH
Wall, M
Benkovic, SJ
Diaz, N
Suarez, D
Merz, KM
Citation: Jh. Shim et al., Evaluation of the catalytic mechanism of AICAR transformylase by pH-dependent kinetics, mutagenesis, and quantum chemical calculations, J AM CHEM S, 123(20), 2001, pp. 4687-4696
Authors:
Suarez, D
Merz, KM
Citation: D. Suarez et Km. Merz, Molecular dynamics simulations of the mononuclear zinc-beta-lactamase fromBacillus cereus, J AM CHEM S, 123(16), 2001, pp. 3759-3770
Authors:
Gogonea, V
Merz, KM
Citation: V. Gogonea et Km. Merz, Charge flow between ions and a dielectric continuum. 2. Variational methodfor distributing charge into the dielectric, J PHYS CH B, 104(9), 2000, pp. 2117-2122
Authors:
van der Vaart, A
Bursulaya, BD
Brooks, CL
Merz, KM
Citation: A. Van Der Vaart et al., Are many-body effects important in protein folding?, J PHYS CH B, 104(40), 2000, pp. 9554-9563
Authors:
Colombo, G
Ottolina, G
Carrea, G
Merz, KM
Citation: G. Colombo et al., Modelling the enantioselectivity of subtilisin in water and organic solvents: insights from molecular dynamics and quantum mechanical/molecular mechanical studies, CHEM COMMUN, (7), 2000, pp. 559-560
Authors:
Van der Vaart, A
Gogonea, V
Dixon, SL
Merz, KM
Citation: A. Van Der Vaart et al., Linear scaling molecular orbital calculations of biological systems using the semiempirical divide and conquer method, J COMPUT CH, 21(16), 2000, pp. 1494-1504
Authors:
Egan, WJ
Merz, KM
Baldwin, JJ
Citation: Wj. Egan et al., Prediction of drug absorption using multivariate statistics, J MED CHEM, 43(21), 2000, pp. 3867-3877
Authors:
van der Vaart, A
Suarez, D
Merz, KM
Citation: A. Van Der Vaart et al., Critical assessment of the performance of the semiempirical divide and conquer method for single point calculations and geometry optimizations of large chemical systems, J CHEM PHYS, 113(23), 2000, pp. 10512-10523
Authors:
Gogonea, V
Westerhoff, LM
Merz, KM
Citation: V. Gogonea et al., Quantum mechanical/quantum mechanical methods. I. A divide and conquer strategy for solving the Schrodinger equation for large molecular systems using a composite density functional-semiempirical Hamiltonian, J CHEM PHYS, 113(14), 2000, pp. 5604-5613
Authors:
Gogonea, V
Merz, KM
Citation: V. Gogonea et Km. Merz, A quantum mechanical-Poisson-Boltzmann equation approach for studying charge flow between ions and a dielectric continuum, J CHEM PHYS, 112(7), 2000, pp. 3227-3235
Authors:
Van der Vaart, A
Merz, KM
Citation: A. Van Der Vaart et Km. Merz, Charge transfer in biologically important molecules: Comparison of high-level ab initio and semiempirical methods, INT J QUANT, 77(1), 2000, pp. 27-43
Authors:
Diaz, N
Suarez, D
Merz, KM
Citation: N. Diaz et al., Hydration of zinc ions: theoretical study of [Zn(H2O)(4)](H2O)(8)(2+) and [Zn(H2O)(6)](H2O)(6)(2+), CHEM P LETT, 326(3-4), 2000, pp. 288-292
Authors:
Best, SA
Merz, KM
Reynolds, CH
Citation: Sa. Best et al., Free energy perturbation study of octanol/water partition coefficients: Comparison with continuum GB/SA calculations, J PHYS CH B, 103(4), 1999, pp. 714-726
Authors:
Cheng, AL
Merz, KM
Citation: Al. Cheng et Km. Merz, Application of a multiple time step algorithm to biomolecular systems, J PHYS CH B, 103(25), 1999, pp. 5396-5405
Authors:
Gogonea, V
Merz, KM
Citation: V. Gogonea et Km. Merz, Fully quantum mechanical description of proteins in solution. Combining linear scaling quantum mechanical methodologies with the Poisson-Boltzmann equation, J PHYS CH A, 103(26), 1999, pp. 5171-5188
Authors:
van der Vaart, A
Merz, KM
Citation: A. Van Der Vaart et Km. Merz, Divide and conquer interaction energy decomposition, J PHYS CH A, 103(17), 1999, pp. 3321-3329
Authors:
Ermolaeva, MD
van der Vaart, A
Merz, KM
Citation: Md. Ermolaeva et al., Implementation and testing of a frozen density matrix - Divide nd conquer algorithm, J PHYS CH A, 103(12), 1999, pp. 1868-1875
Authors:
Allcock, HR
Napierala, ME
Olmeijer, DL
Best, SA
Merz, KM
Citation: Hr. Allcock et al., Ionic conduction in polyphosphazene solids and gels: C-13, P-31, and N-15 NMR spectroscopy and molecular dynamics simulations, MACROMOLEC, 32(3), 1999, pp. 732-741