About: RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I

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scientific article (publication date: 30 July 2006)

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rdf:type	Item
description	artículu científicu espublizáu en 2006 (ast) vědecký článek publikovaný v roce 2006 (cs) наукова стаття, опублікована в липні 2006 (uk) 2006 թվականի հուլիսին հրատարակված գիտական հոդված (hy) 2006 թուականի Յուլիսին հրատարակուած գիտական յօդուած (hyw) im Juli 2006 veröffentlichter wissenschaftlicher Artikel (de) wetenschappelijk artikel (gepubliceerd op 2006/07/30) (nl) vedecký článok (publikovaný 2006/07/30) (sk) مقالة علمية (نشرت في 30-7-2006) (ar) scientific article (publication date: 30 July 2006) (en)
publication date	wds:Q28239815-8D255AC7-A701-4291-9A1B-6F84821C8498
publication date	2006-07-01 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q28239815-80526BA4-EA5F-49BA-AE03-C2E2006D3A14
language of work or name	English
author name string	wds:Q28239815-8FA86380-B783-43E4-95CA-86CED006FE24 wds:Q28239815-9353B0BE-3E7C-4FDC-918B-3359F694187D
OpenCitations bibliographic resource ID	wds:Q28239815-848CEA9C-85D1-4F09-B487-FBC60F23EBE0
OpenCitations bibliographic resource ID	https://w3id.org/oc/corpus/br/1284293
author name string	James J P Stewart Alfredo M Simas
OpenCitations bibliographic resource ID	1284293
rdfs:label	RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I (en) RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I (nl) RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I (ast)
skos:prefLabel	RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I (en) RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I (nl) RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I (ast)
name	RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I (en) RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I (nl) RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I (ast)
author	wds:Q28239815-1FC00CF4-958D-466B-AC2D-F2CD88B178E4 wds:Q28239815-6E189A95-B58B-4157-AF07-0B2BD14B4012
author	Ricardo O Freire Gerd B Rocha
title	wds:Q28239815-714BA42F-683D-4885-98E4-90C2932A711E
title	RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I (en)
page(s)	wds:Q28239815-27BBC8D2-765B-40A0-9330-D4B110EC9AC9
page(s)	1101-1111
instance of	wds:Q28239815-83539962-73AC-4169-92CA-07D4AE484056
instance of	scholarly article
PubMed ID	wds:Q28239815-54980B3A-FEE9-43B0-83BA-C1A5D83BD6F9
PubMed ID	http://rdf.ncbi.nlm.nih.gov/pubchem/reference/16691568
PubMed ID	16691568
DBLP publication ID	wds:Q28239815-99D0410A-585B-4797-8C45-E632F64D08DD
DBLP publication ID	https://dblp.org/rec/journals/jcc/RochaFSS06
DBLP publication ID	journals/jcc/RochaFSS06
published in	wds:Q28239815-19E024E5-DE5C-42BD-8505-0D348D25B65B
published in	Journal of Computational Chemistry
issue	wds:Q28239815-AD22502E-41F9-418B-88C2-45BC8D606D18
volume	wds:Q28239815-3798DF1D-116A-4A1D-9C36-9E9374AB6F15
issue	10
volume	27
DOI	wds:Q28239815-637C278F-A872-4E08-B02C-767597A0871D
DOI	http://dx.doi.org/10.1002/JCC.20425
DOI	10.1002/JCC.20425
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q28239815
is cites work of	Diosgenin from Dioscorea bulbifera: novel hit for treatment of type II diabetes mellitus with inhibitory activity against α-amylase and α-glucosidase Experimental and computational study of the interaction of novel colchicinoids with a recombinant human αI/βI-tubulin heterodimer. Computational-guided discovery and characterization of a sesquiterpene synthase from Streptomyces clavuligerus Insights into the influence of 5-HT2c aminoacidic variants with the inhibitory action of serotonin inverse agonists and antagonists Alkaloids from Hippeastrum morelianum Lem. (Amaryllidaceae) EMPIRE: a highly parallel semiempirical molecular orbital program: 1: self-consistent field calculations Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters electronic Ligand Builder and Optimization Workbench (eLBOW): a tool for ligand coordinate and restraint generation DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB). Optimal scaling factors for CM1 and CM3 atomic charges in RM1-based aqueous simulations Protein Conformational Landscapes and Catalysis. Influence of Active Site Conformations in the Reaction Catalyzed by L-Lactate Dehydrogenase Density-functional expansion methods: evaluation of LDA, GGA, and meta-GGA functionals and different integral approximations Aqueous Molecular Dynamics Simulations of the M. tuberculosis Enoyl-ACP Reductase-NADH System and Its Complex with a Substrate Mimic or Diphenyl Ethers Inhibitors High-throughput virtual screening using quantum mechanical probes: discovery of selective kinase inhibitors The adaptive buffered force QM/MM method in the CP2K and AMBER software packages A Non-Orthogonal Block-Localized Effective Hamiltonian Approach for Chemical and Enzymatic Reactions. On the Interfragment Exchange in the X-Pol Method Computational study on the molecular inclusion of andrographolide by cyclodextrin. Quantum and Molecular Mechanical (QM/MM) Monte Carlo Techniques for Modeling Condensed-Phase Reactions Density-fragment interaction approach for quantum-mechanical/molecular-mechanical calculations with application to the excited states of a Mg(2+)-sensitive dye. Density-functional expansion methods: Grand challenges Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization Polarized Molecular Orbital Model Chemistry. II. The PMO Method Quantum mechanical force field for water with explicit electronic polarization Design and Validation of Novel Chikungunya Virus Protease Inhibitors Discovery of Novel Peptidomimetics as Irreversible CHIKV NsP2 Protease Inhibitors Using Quantum Mechanical-Based Ligand Descriptors Keep it together: restraints in crystallographic refinement of macromolecule-ligand complexes AceDRG: a stereochemical description generator for ligands Interactions of the multidrug resistance modulators tariquidar and elacridar and their analogues with P-glycoprotein Accuracy issues involved in modeling in vivo protein structures using PM7. Synthesis, structure-activity relationships (SAR) and in silico studies of coumarin derivatives with antifungal activity. Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method Molecular Modeling and In Vitro Studies of a Neutral Oxime as a Potential Reactivator for Acetylcholinesterase Inhibited by Paraoxon Insights into the spontaneity of hydrogen bond formation between formic acid and phthalimide derivatives QSPR models for prediction of the soil sorption coefficient (log KOC) values of 209 polychlorinated trans-azobenzenes (PCt-ABs). Elucidation of the protonation states of the catalytic residues in mtKasA: implications for inhibitor design. Reactivation steps by 2-PAM of tabun-inhibited human acetylcholinesterase: reducing the computational cost in hybrid QM/MM methods. Studying chemical reactivity in a virtual environment. Development of Ecom₅₀ and retention index models for nontargeted metabolomics: identification of 1,3-dicyclohexylurea in human serum by HPLC/mass spectrometry Preventing the return of smallpox: molecular modeling studies on thymidylate kinase from Variola virus Extraordinarily adaptive properties of the genetically encoded amino acids. PS-b-P3HT copolymers as P3HT/PCBM interfacial compatibilizers for high efficiency photovoltaics.

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