Search results for "PM3"

Hits ?▲	Authors	Title	Venue	Year	Link	Author keywords
125	Alfredo Mayall Simas, Ricardo Oliveira Freire, Gerd Bruno Rocha	Cerium (III) Complexes Modeling with Sparkle/PM3.	International Conference on Computational Science (2)	2007	DBLP DOI BibTeX RDF	Cerium, Sparkle Model, PM3, Lanthanide
30	F. A. Pasha, Muhammad Muddassar, So Ha Lee, Taebo Sim, Jung-Mi Hah, Seung Joo Cho	In silico Ligand-Based (LB) and Docking-Based (DB) 3D-QSAR Study of Potent Chk2 Inhibitors.	FBIT	2007	DBLP DOI BibTeX RDF
29	Chao Zhang 0007, Tong Meng, Guangyu Sun 0003	PM3: Power Modeling and Power Management for Processing-in-Memory.	HPCA	2018	DBLP DOI BibTeX RDF
29	Benedict M. Sattelle, Andrew Almond	Less is more when simulating unsulfated glycosaminoglycan 3D-structure: Comparison of GLYCAM06/TIP3P, PM3-CARB1/TIP3P, and SCC-DFTB-D/TIP3P predictions with experiment.	J. Comput. Chem.	2010	DBLP DOI BibTeX RDF
29	Arthur N. Mayeno, Jonathan L. Robinson, Raymond S. H. Yang, Brad Reisfeld	Predicting Activation Enthalpies of Cytochrome-P450-Mediated Hydrogen Abstractions. 2. Comparison of Semiempirical PM3, SAM1, and AM1 with a Density Functional Theory Method.	J. Chem. Inf. Model.	2009	DBLP DOI BibTeX RDF
29	Ismael Tejero, Àngels González-Lafont, José M. Lluch	A PM3/d specific reaction parameterization for iron atom in the hydrogen abstraction catalyzed by soybean lipoxygenase-1.	J. Comput. Chem.	2007	DBLP DOI BibTeX RDF
29	Jonathan P. McNamara, Mahesh Sundararajan, Ian H. Hillier, Jun Ge, Andrew Campbell, Claudio Morgado	Can the semiempirical PM3 scheme describe iron-containing bioinorganic molecules?	J. Comput. Chem.	2006	DBLP DOI BibTeX RDF
29	Ivan Tubert-Brohman, Cristiano Ruch Werneck Guimarães, Matthew P. Repasky, William L. Jorgensen	Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens.	J. Comput. Chem.	2004	DBLP DOI BibTeX RDF
29	Edward N. Brothers, Dimas Suárez, David W. Deerfield II, Kenneth M. Merz Jr.	PM3-compatible zinc parameters optimized for metalloenzyme active sites.	J. Comput. Chem.	2004	DBLP DOI BibTeX RDF
29	Jason D. Thompson, Christopher J. Cramer, Donald G. Truhlar	Parameterization of charge model 3 for AM1, PM3, BLYP, and B3LYP.	J. Comput. Chem.	2003	DBLP DOI BibTeX RDF
29	Matthew P. Repasky, Jayaraman Chandrasekhar, William L. Jorgensen	PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods.	J. Comput. Chem.	2002	DBLP DOI BibTeX RDF
29	Liliana Y. A. Dávila, Marília J. Caldas	Applicability of MNDO techniques AM1 and PM3 to ring-structured polymers.	J. Comput. Chem.	2002	DBLP DOI BibTeX RDF
29	Sor-Koon Goh, Dennis S. Marynick	Ability of fullerenes to act as 6 ligands in transition metal complexes. A comparative PM3(tm)-density functional theory study.	J. Comput. Chem.	2001	DBLP DOI BibTeX RDF
29	Ramón Bosque, Feliu Maseras	Performance of the semiempirical PM3 (tm) method in the geometry optimization of transition metal complexes.	J. Comput. Chem.	2000	DBLP DOI BibTeX RDF
29	Harold Baumann, Rainer E. Martin, François Diederich	PM3 geometry optimization and CNDO/S-CI computation of UV/Vis spectra of large organic structures: Program description and application to poly(triacetylene) hexamer and taxotere.	J. Comput. Chem.	1999	DBLP DOI BibTeX RDF
29	Thomas R. Cundari, Jun Deng	PM3(tm) Analysis of Transition-Metal Complexes.	J. Chem. Inf. Comput. Sci.	1999	DBLP DOI BibTeX RDF
29	Richard T. Snodgrass	Review - PM3: An Orthogonal Persistent Systems Programming Language - Design, Implementation, Performance.	ACM SIGMOD Digit. Rev.	1999	DBLP BibTeX RDF
29	Antony L. Hosking, Jiawan Chen	PM3: An Orthogonal Persistent Systems Programming Language - Design, Implementation, Performance.	VLDB	1999	DBLP BibTeX RDF
29	Christopher J. Barden, Marc K. Boysworth, Frank A. Palocsay	Neural Network Correction of PM3-Predicted Infrared Spectra.	J. Chem. Inf. Comput. Sci.	1998	DBLP DOI BibTeX RDF
29	Pavel Hobza, Martin Kabelác, Jirí Sponer, Petr Mejzlík, Jirí Vondrásek	Performance of empirical potentials (AMBER, CFF95, CVFF, CHARMM, OPLS, POLTEV), semiempirical quantum chemical methods (AM1, MNDO/M, PM3), and ab initio Hartree-Fock method for interaction of DNA bases: Comparison with nonempirical beyond Hartree-Fock results.	J. Comput. Chem.	1997	DBLP DOI BibTeX RDF
29	Modesto Orozco, Margarida Bachs, F. Javier Luque	Development of Optimized MST/SCRF Methods for Semiempirical Calculations: The MNDO and PM3 Hamilitonians.	J. Comput. Chem.	1995	DBLP DOI BibTeX RDF
29	Rudolf Janoschek, Walter M. F. Fabian, Gert Kollenz, C. Oliver Kappe	Conformation and Reactivity of a-Oxo-Ketenes: Ab Initio and Semiempirical /AM1, PM3) Calculations.	J. Comput. Chem.	1994	DBLP DOI BibTeX RDF
29	Bernd Beck, Guntram Rauhut, Timothy Clark	The Natural Atomic Orbital Point Charge Model for PM3: Multipole Moments and Molecular Electrostatic Potentials.	J. Comput. Chem.	1994	DBLP DOI BibTeX RDF
29	Carlos Alemán, F. Javier Luque, Modesto Orozco	Suitability of the PM3-derived molecular electrostatic potentials.	J. Comput. Chem.	1993	DBLP DOI BibTeX RDF
29	Gábor I. Csonka	Analysis of the core-repulsion functions used in AM1 and PM3 semiempirical calculations: Conformational analysis of ring systems.	J. Comput. Chem.	1993	DBLP DOI BibTeX RDF
29	Marcus W. Jurema, Karl N. Kirschner, George C. Shields	Modeling of magic water clusters (H2O)20 and (H2O)21H+ with the PM3 quantum-mechanical method.	J. Comput. Chem.	1993	DBLP DOI BibTeX RDF
29	Toshiyuki Katagi	MNDO-PM3 study on model cytochrome P450-mediated desulfuration of thiophosphoryl trifluoride, trimethylphosphine sulfide, and trimethyl phosphorothionate.	J. Comput. Chem.	1993	DBLP DOI BibTeX RDF
29	Marcus W. Jurema, George C. Shields	Ability of the PM3 quantum-mechanical method to model intermolecular hydrogen bonding between neutral molecules.	J. Comput. Chem.	1993	DBLP DOI BibTeX RDF
29	Ernst Anders, Rainer Koch, Peter Freunscht	Optimization and application of lithium parameters for PM3.	J. Comput. Chem.	1993	DBLP DOI BibTeX RDF
29	Christopher J. Cramer, Donald G. Truhlar	AM1-SM2 and PM3-SM3 parameterized SCF solvation models for free energies in aqueous solution.	J. Comput. Aided Mol. Des.	1992	DBLP DOI BibTeX RDF