|
|
|
|
| LEADER |
01000naa a22002652 4500 |
| 001 |
NLM225133288 |
| 003 |
DE-627 |
| 005 |
20231224064449.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
231224s2013 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1002/jcc.23248
|2 doi
|
| 028 |
5 |
2 |
|a pubmed24n0750.xml
|
| 035 |
|
|
|a (DE-627)NLM225133288
|
| 035 |
|
|
|a (NLM)23420678
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Li, Xinbi
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a Polarizable simulations with second order interaction model (POSSIM) force field
|b developing parameters for protein side-chain analogues
|
| 264 |
|
1 |
|c 2013
|
| 336 |
|
|
|a Text
|b txt
|2 rdacontent
|
| 337 |
|
|
|a ƒaComputermedien
|b c
|2 rdamedia
|
| 338 |
|
|
|a ƒa Online-Ressource
|b cr
|2 rdacarrier
|
| 500 |
|
|
|a Date Completed 30.09.2013
|
| 500 |
|
|
|a Date Revised 21.10.2021
|
| 500 |
|
|
|a published: Print-Electronic
|
| 500 |
|
|
|a Citation Status MEDLINE
|
| 520 |
|
|
|a Copyright © 2013 Wiley Periodicals, Inc.
|
| 520 |
|
|
|a A previously introduced polarizable simulations with second-order interaction model (POSSIM) force field has been extended to include parameters for small molecules serving as models for peptide and protein side-chains. Parameters have been fitted to permit reproducing many-body energies, gas-phase dimerization energies, and geometries and liquid-phase heats of vaporization and densities. Quantum mechanical and experimental data have been used as the target for the fitting. The POSSIM framework combines accuracy of a polarizable force field and computational efficiency of the second-order approximation of the full-scale induced point dipole polarization formalism. The resulting parameters can be used for simulations of the parameterized molecules themselves or their analogues. In addition to this, these force field parameters are currently being used in further development of the POSSIM fast polarizable force field for proteins
|
| 650 |
|
4 |
|a Journal Article
|
| 650 |
|
4 |
|a Research Support, N.I.H., Extramural
|
| 650 |
|
7 |
|a Acetamides
|2 NLM
|
| 650 |
|
7 |
|a Imidazoles
|2 NLM
|
| 650 |
|
7 |
|a Methylamines
|2 NLM
|
| 650 |
|
7 |
|a Peptides
|2 NLM
|
| 650 |
|
7 |
|a Proteins
|2 NLM
|
| 650 |
|
7 |
|a Sulfhydryl Compounds
|2 NLM
|
| 650 |
|
7 |
|a methylmercaptan
|2 NLM
|
| 650 |
|
7 |
|a 2X8406WW9I
|2 NLM
|
| 650 |
|
7 |
|a Phenol
|2 NLM
|
| 650 |
|
7 |
|a 339NCG44TV
|2 NLM
|
| 650 |
|
7 |
|a imidazole
|2 NLM
|
| 650 |
|
7 |
|a 7GBN705NH1
|2 NLM
|
| 650 |
|
7 |
|a acetamide
|2 NLM
|
| 650 |
|
7 |
|a 8XOE1JSO29
|2 NLM
|
| 650 |
|
7 |
|a Benzene
|2 NLM
|
| 650 |
|
7 |
|a J64922108F
|2 NLM
|
| 650 |
|
7 |
|a Acetic Acid
|2 NLM
|
| 650 |
|
7 |
|a Q40Q9N063P
|2 NLM
|
| 700 |
1 |
|
|a Ponomarev, Sergei Y
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Sa, Qina
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Sigalovsky, Daniel L
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Kaminski, George A
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 34(2013), 14 vom: 30. Mai, Seite 1241-50
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
|
| 773 |
1 |
8 |
|g volume:34
|g year:2013
|g number:14
|g day:30
|g month:05
|g pages:1241-50
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1002/jcc.23248
|3 Volltext
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_350
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 34
|j 2013
|e 14
|b 30
|c 05
|h 1241-50
|