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Journal of Chemical Information and Modeling, ISSN 1549-9596, 12/2012, Volume 52, Issue 12, pp. 3155 - 3168
Journal Article
Chemical science (Cambridge), ISSN 2041-6520, 01/2018, Volume 9, Issue 3, pp. 660 - 665
While computational prediction of chemical reactivity is possible it usually requires expert knowledge and there are relatively few computational tools that... 
Journal Article
Organic & biomolecular chemistry, ISSN 1477-0520, 10/2017, Volume 15, Issue 42, pp. 8998 - 9007
A large-scale optimisation of density functional theory (DFT) conditions for computational NMR structure elucidation has been conducted by systematically... 
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 12/2015, Volume 55, Issue 12, pp. 2562 - 2574
Journal Article
JOURNAL OF COMPUTATIONAL CHEMISTRY, ISSN 0192-8651, 09/2000, Volume 21, Issue 12, pp. 1049 - 1074
In this study, we present conformational energies for a molecular mechanical model (Parm99) developed for organic and biological molecules using the restrained... 
INTERNAL-ROTATION | HARTREE-FOCK | CHEMISTRY, MULTIDISCIPLINARY | NUCLEIC-ACIDS | torsional angle parameterization | TWIST-BOAT CONFORMATIONS | DYNAMICS SIMULATIONS | MECHANICS | additive force field | nonadditive force field | PARAMETERIZATION | restrained electrostatic potential (RESP) | DNA | MMFF94 | FORCE-FIELD
Journal Article
Scientific reports, ISSN 2045-2322, 2018, Volume 8, Issue 1, pp. 4861 - 6
New insect pest control agents are needed to meet the demands to feed an expanding global population, to address the desire for more environmentally-friendly... 
SITE | MANAGEMENT | MULTIDISCIPLINARY SCIENCES | MMFF94 | RESISTANCE | NICOTINIC ACETYLCHOLINE-RECEPTORS | MOLECULAR-FORCE FIELD | DISCOVERY | Molecular modelling | Natural products | Pest control | Insecticides | Pesticide resistance | Fermentation | Biological activity
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 07/2019, Volume 1188, pp. 227 - 233
In silico research is important for many fields of modern science, from small molecule thermochemistry to drug design. Published algorithms and implementations... 
Molecular mechanics | Merck Molecular Force Field (MMFF94) | Materials science | Universal Force Field (UFF) | Graphics processing unit (GPU) | GEOMETRIES | HYDROCARBONS | PERFORMANCE | CHEMISTRY, PHYSICAL | WAVE MECHANICS | ATOM | DYNAMICS SIMULATIONS | VIBRATIONAL FREQUENCIES | AMBER | VAN-DER-WAALS
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 2018, Volume 148, Issue 6, p. 064109
Journal Article
Scientific Reports, ISSN 2045-2322, 12/2017, Volume 7, Issue 1, pp. 17120 - 9
A series of 5-aryl-4-(4-arylpiperazine-1-carbonyl)-2H-1,2,3-triazol derivatives were designed as potential microtubule targeting agents. The regioselective... 
CANCER-CELLS | GEOMETRIES | MICROTUBULE | 1,2,3-TRIAZOLES | MULTIDISCIPLINARY SCIENCES | BIOLOGICAL EVALUATION | MMFF94 | AGENTS | ENERGIES | MOLECULAR-FORCE FIELD | HIGHLY EFFICIENT | Tubulin | Cell cycle | Polymerization | Colchicine | Tumor cell lines | Immunofluorescence | Alkylation | Binding sites | Cancer
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 08/2016, Volume 120, Issue 32, pp. 18268 - 18274
The determination of the optical spectrum of single-wall carbon nanotubes (SWCNTs) is essential for the development of optoelectronic components and sensors... 
WAVE | DIAMETER | METALS | MATERIALS SCIENCE, MULTIDISCIPLINARY | MMFF94 | CHEMISTRY, PHYSICAL | SYSTEMS | NANOSCIENCE & NANOTECHNOLOGY | SURFACE-PLASMON RESONANCE | MOLECULAR-FORCE FIELD | Physics - Mesoscale and Nanoscale Physics
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 03/2018, Volume 118, Issue 5, pp. e25512 - n/a
We have carried out a large scale computational investigation to assess the utility of common small‐molecule force fields for computational screening of low... 
semiempirical | conformers | density functional | force fields | QUALITY | PERFORMANCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DENSITY | PERTURBATION-THEORY | CONFORMATIONAL ENERGIES | ATOMS LI | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | MMFF94 | GENERATION | OPTIMIZATION | GAUSSIAN-BASIS SETS | Density functionals | Analysis | Methods
Journal Article
The Journal of Organic Chemistry, ISSN 0022-3263, 07/2011, Volume 76, Issue 14, pp. 5803 - 5812
Routes to structurally unique spiro-fused pyrazolidoylisoxazolines are reported. These methods start with monosubstituted hydrazines or hydrazides and utilize... 
MMFF94 | CHEMISTRY, ORGANIC | INHIBITORS | DERIVATIVES | MOLECULAR-FORCE FIELD | DIPEPTIDYL PEPTIDASE-IV | SCAFFOLD
Journal Article
Tetrahedron letters, ISSN 0040-4039, 2012, Volume 53, Issue 10, pp. 1227 - 1230
Two novel indole alkaloids and new quinazoline alkaloids, namely leucomidines A–C (1–3), were isolated from the barks of Leuconotis griffithii. The structures... 
Apocynaceae | Quinazoline alkaloid | Leuconotis griffithii | Indole alkaloid | DENSITY | MMFF94 | CHEMISTRY, ORGANIC | MOLECULAR-FORCE FIELD | Alkaloids | Universities and colleges | Cadmium | Precursors | Mathematical analysis | Bark | Tetrahedrons | Dichroism | Indoles
Journal Article
Proteins: Structure, Function, and Bioinformatics, ISSN 0887-3585, 08/2004, Volume 56, Issue 2, pp. 235 - 249
Journal Article
Journal of Medicinal Chemistry, ISSN 0022-2623, 10/2008, Volume 51, Issue 20, pp. 6503 - 6511
Journal Article
Frontiers in Chemistry, ISSN 2296-2646, 05/2018, Volume 6, Issue MAY, p. 136
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 1091-6490, 2004, Volume 101, Issue 31, pp. 11233 - 11238
Journal Article