ForceGen: atomic covalent bond value derivation for Gromacs
نویسندگان
چکیده
منابع مشابه
ForceGen: atomic covalent bond value derivation for Gromacs
A large number of crystallographic protein structures include ligands, small molecules and post-translational modifications. Atomic bond force values for computational atomistic models of post-translational or non-standard amino acids, metal binding active sites, small molecules and drug molecules are not readily available in most simulation software packages. We present ForceGen, a Java tool t...
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National Centre of Competence in Research (MSE), Switzerland; Web: http://www.nccr-m Department of Organic Chemistry, Universit [email protected]; Web: http://www.u 22 379 5123; Tel: +41 22 379 6523 Department of Chemistry, University of Zur † Electronic supplementary information ( results for all reported experiments. See D ‡ Present address: Department of Chemis China. Cite this: Chem. S...
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IR photodissociation (IRPD) spectra of [(N2O)nH2O] with n = 2–7 are measured in the 1100–3800 cm region. In parallel, the geometry optimization and the vibrational analysis are carried out at the B3LYP/6-311++G(d,p) level of theory. In the OH stretching (2400–3800 cm) region, the IRPD spectrum of the [(N2O)2H2O] ion shows a sharp band at 3452 cm and a broad one at around 2700 cm, which are assi...
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ژورنال
عنوان ژورنال: Journal of Molecular Modeling
سال: 2017
ISSN: 1610-2940,0948-5023
DOI: 10.1007/s00894-017-3530-6