-
1
-
-
0037443645
-
Vibrational analysis of various isotopomers of L-alanyl-L-alanine in aqueous solution: Vibrational absorption (VA), vibrational circular dichroism (vcd), Raman and Raman optical activity (ROA) spectra
-
Jalkanen K J, Nieminen R M, Knapp-Mohammady M and Suhai S 2003 Vibrational analysis of various isotopomers of L-alanyl-L-alanine in aqueous solution: vibrational absorption (VA), vibrational circular dichroism (vcd), Raman and Raman optical activity (ROA) spectra Int. J. Quantum Chem. 92 239-59
-
(2003)
Int. J. Quantum Chem.
, vol.92
, pp. 239-259
-
-
Jalkanen, K.J.1
Nieminen, R.M.2
Knapp-Mohammady, M.3
Suhai, S.4
-
2
-
-
0036723795
-
The VA and VCD spectra of various isotopomers of L-alanine in aqueous solution
-
Abdali S, Jalkanen K J, Bohr H, Suhai S and Nieminen R M 2002 The VA and VCD spectra of various isotopomers of L-alanine in aqueous solution Chem. Phys. 282 219-35
-
(2002)
Chem. Phys.
, vol.282
, pp. 219-235
-
-
Abdali, S.1
Jalkanen, K.J.2
Bohr, H.3
Suhai, S.4
Nieminen, R.M.5
-
3
-
-
0035313507
-
A comparison of aqueous solvent models used in the calculation of the Raman and ROA spectra of L-alanine
-
Jalkanen K J, Nieminen R M, Frimand K, Bohr J, Bohr H. Wade R C, Tajkhorshid E and Suhai S 2001 A comparison of aqueous solvent models used in the calculation of the Raman and ROA spectra of L-alanine Chem. Phys. 265 125-51
-
(2001)
Chem. Phys.
, vol.265
, pp. 125-151
-
-
Jalkanen, K.J.1
Nieminen, R.M.2
Frimand, K.3
Bohr, J.4
Bohr, H.5
Wade, R.C.6
Tajkhorshid, E.7
Suhai, S.8
-
4
-
-
0034190019
-
Vibrational absorption and vibrational circular dichroism analysis of L-alanine in aqueous solution: A density functional and RHF study
-
Frimand K, Jalkanen K J, Bohr H G and Suhai S 2000 Vibrational absorption and vibrational circular dichroism analysis of L-alanine in aqueous solution: a density functional and RHF study Chem. Phys. 255 165-94
-
(2000)
Chem. Phys.
, vol.255
, pp. 165-194
-
-
Frimand, K.1
Jalkanen, K.J.2
Bohr, H.G.3
Suhai, S.4
-
5
-
-
0033482851
-
L-alanyl-L-alanine in the zwitterionic state: Structures determined in the presence of explicit water molecules and with continuum models using density functional theory
-
Knapp-Mohammady M, Jalkanen K J, Nardi F, Wade R C and Suhai S 1999 L-alanyl-L-alanine in the zwitterionic state: structures determined in the presence of explicit water molecules and with continuum models using density functional theory Chem. Phys. 240 63-77
-
(1999)
Chem. Phys.
, vol.240
, pp. 63-77
-
-
Knapp-Mohammady, M.1
Jalkanen, K.J.2
Nardi, F.3
Wade, R.C.4
Suhai, S.5
-
6
-
-
11644317783
-
Theoretical study of aqueous N-acetyl-L-alanine N′-methylamide: Structures and Raman, VCD and ROA spectra
-
Man W-G, Jalkanen K J, Elstner M and Suhai S 1998 Theoretical study of aqueous N-acetyl-L-alanine N′-methylamide: structures and Raman, VCD and ROA spectra J. Phys. Chem. B 102 2587-602
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 2587-2602
-
-
Man, W.-G.1
Jalkanen, K.J.2
Elstner, M.3
Suhai, S.4
-
7
-
-
0001152446
-
Structure and vibrational spectra of the zwitterion L-alanine in the presence of explicit water molecules: A density functional analysis
-
Tajkhorshid E. Jalkanen K J and Suhai S 1998 Structure and vibrational spectra of the zwitterion L-alanine in the presence of explicit water molecules: a density functional analysis J. Phys. Chem. B 102 5899-913
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 5899-5913
-
-
Tajkhorshid, E.1
Jalkanen, K.J.2
Suhai, S.3
-
8
-
-
0030556776
-
N-acetyl-L-alanine N′-methylamide: A density functional analysis of the vibrational absorption and vibrational circular spectra
-
Jalkanen K J and Suhai S 1996 N-acetyl-L-alanine N′-methylamide: a density functional analysis of the vibrational absorption and vibrational circular spectra Chem. Phys. 208 81-116
-
(1996)
Chem. Phys.
, vol.208
, pp. 81-116
-
-
Jalkanen, K.J.1
Suhai, S.2
-
9
-
-
5244228724
-
Theoretical study of blocked glycine and alanine peptide analogs
-
Head-Gordon T, Head-Gordon M, Frisch M J, Brooks C L and Pople J A 1991 Theoretical study of blocked glycine and alanine peptide analogs J. Am. Chem. Soc. 113 5989-97
-
(1991)
J. Am. Chem. Soc.
, vol.113
, pp. 5989-5997
-
-
Head-Gordon, T.1
Head-Gordon, M.2
Frisch, M.J.3
Brooks, C.L.4
Pople, J.A.5
-
11
-
-
0036707612
-
Efficiency of the multicanonical simulation method as applied to peptides of increasing size: The heptapeptide deltorphin
-
Yasar F, Arkin H, Celik T, Berg B A and Meirotitch H 2002 Efficiency of the multicanonical simulation method as applied to peptides of increasing size: the heptapeptide deltorphin J. Comput. Chem. 23 1127-34
-
(2002)
J. Comput. Chem.
, vol.23
, pp. 1127-1134
-
-
Yasar, F.1
Arkin, H.2
Celik, T.3
Berg, B.A.4
Meirotitch, H.5
-
13
-
-
0035805410
-
Conformational features of linear and cyclic enkephalins. A computational study
-
Kriz Z, Carlsen P H J and Koca J 2001 Conformational features of linear and cyclic enkephalins. A computational study J. Mol. Struct. (Theochem) 540 231-50
-
(2001)
J. Mol. Struct. (Theochem)
, vol.540
, pp. 231-250
-
-
Kriz, Z.1
Carlsen, P.H.J.2
Koca, J.3
-
15
-
-
0000812896
-
Free energy calculations for peptides via deterministic global optimization
-
Klepeis J L and Foudas C A 1999 Free energy calculations for peptides via deterministic global optimization J. Chem. Phys. 1107491-512
-
(1999)
J. Chem. Phys.
, pp. 1107491-1107512
-
-
Klepeis, J.L.1
Foudas, C.A.2
-
16
-
-
0030972502
-
Molecular dynamics simulations of Leu-enkephalin in water and DMSO
-
van der Spoel D and Berendsen H J C 1997 Molecular dynamics simulations of Leu-enkephalin in water and DMSO Biophys. J. 72 2032-41
-
(1997)
Biophys. J.
, vol.72
, pp. 2032-2041
-
-
Van der Spoel, D.1
Berendsen, H.J.C.2
-
17
-
-
1842639266
-
Prediction of oligopeptide conformation via deterministic global optimization
-
Androulaiks L P. Maranas C D and Floudas C A 1997 Prediction of oligopeptide conformation via deterministic global optimization J. Global Opt. 11 1-34
-
(1997)
J. Global Opt.
, vol.11
, pp. 1-34
-
-
Androulaiks, L.P.1
Maranas, C.D.2
Floudas, C.A.3
-
18
-
-
0031101389
-
Efficiency of the local torsional deformations method for identifying the estable structures of cyclic molecules
-
Baysal C and Meirovitch H 1997 Efficiency of the local torsional deformations method for identifying the estable structures of cyclic molecules J. Phys. Chem. A 101 2185-91
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 2185-2191
-
-
Baysal, C.1
Meirovitch, H.2
-
19
-
-
0000879642
-
A simple and effective procedure for conformational search of macromolecules: Application to Met- and Leu-enkephalin
-
Meirovitch H, Meirovitch E, Michel A G and Vasquez M 1994 A simple and effective procedure for conformational search of macromolecules: application to Met- and Leu-enkephalin J. Phys. Chem. 98 6241-3
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 6241-6243
-
-
Meirovitch, H.1
Meirovitch, E.2
Michel, A.G.3
Vasquez, M.4
-
20
-
-
0030102542
-
New theoretical methodology for elucidating the solution structure of peptides from NMR data. 3. Solvation effects
-
Meirovitch H and Meirovitch E 1996 New theoretical methodology for elucidating the solution structure of peptides from NMR data. 3. Solvation effects J. Phys. Chem. 100 5123-33
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 5123-5133
-
-
Meirovitch, H.1
Meirovitch, E.2
-
21
-
-
33748641400
-
Density functional studies of N-methylacetamide-water complexes
-
Han W-G and Suhai S 1996 Density functional studies of N-methylacetamide-water complexes J. Phys. Chem. 100 3942-9
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 3942-3949
-
-
Han, W.-G.1
Suhai, S.2
-
22
-
-
0024578743
-
A crystal molecular conformation of leucine-enkephalin related to the morphine molecule
-
Aubry A, Birlirakis N, Sakarellos-Daitsiotis M, Sakarellos C and Marraud M 1989 A crystal molecular conformation of leucine-enkephalin related to the morphine molecule Biopolymers 28 27-40
-
(1989)
Biopolymers
, vol.28
, pp. 27-40
-
-
Aubry, A.1
Birlirakis, N.2
Sakarellos-Daitsiotis, M.3
Sakarellos, C.4
Marraud, M.5
-
23
-
-
0018144087
-
5]enkephalin from x-ray diffraction: Features important for recognition at opiate receptor
-
5]enkephalin from x-ray diffraction: features important for recognition at opiate receptor Science 199 1214-16
-
(1978)
Science
, vol.199
, pp. 1214-1216
-
-
Smith, G.D.1
Griffin, J.F.2
-
26
-
-
0001014380
-
Orientation and conformation of Met-enkephalin in a liquid crystal as studied by magic-angle- and near-magic-angle-spinning two-dimensional NMR spectroscopy
-
Kimura A, Naohito K and Fujiwara 1996 Orientation and conformation of Met-enkephalin in a liquid crystal as studied by magic-angle- and near-magic-angle-spinning two-dimensional NMR spectroscopy J. Phys. Chem. 100 14056-61
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 14056-14061
-
-
Kimura, A.1
Naohito, K.2
Fujiwara3
-
27
-
-
0032560944
-
5]enkephalin as studied by magic angle spinning liquid-crystal NMR spectroscopy and multiconformational analysis
-
5]enkephalin as studied by magic angle spinning liquid-crystal NMR spectroscopy and multiconformational analysis J. Am. Chem. Soc. 120 9656-61
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 9656-9661
-
-
Kimura, A.1
Takamoto, K.2
Fujiwara, H.3
-
28
-
-
0030898166
-
Conformation and orientation of Met-enkephalin analogues in a lyotropic liquid-crystal studied by the magic angle spinning two-dimensional methodology in nuclear magnetic resonance: Relationships between activities and membrane-associated structures
-
Kimura A, Kuni N and Fujiwara H 1997 Conformation and orientation of Met-enkephalin analogues in a lyotropic liquid-crystal studied by the magic angle spinning two-dimensional methodology in nuclear magnetic resonance: relationships between activities and membrane-associated structures J. Am. Chem. Soc. 119 4719-25
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 4719-4725
-
-
Kimura, A.1
Kuni, N.2
Fujiwara, H.3
-
29
-
-
0028265145
-
Conserved and novel structural characteristics of enantiomorphic Leu-enkephalin
-
Doi M, Ishibe A, Shinozaki H, Urata H, Inoue M and Ishida T 1994 Conserved and novel structural characteristics of enantiomorphic Leu-enkephalin Int. J. Peptide Protein Res. 43 325-31
-
(1994)
Int. J. Peptide Protein Res.
, vol.43
, pp. 325-331
-
-
Doi, M.1
Ishibe, A.2
Shinozaki, H.3
Urata, H.4
Inoue, M.5
Ishida, T.6
-
31
-
-
0029671001
-
Structural studies of opioid peptides: A review of recent progress in x-ray diffraction studies
-
Deschamps J R, George C and Flippen-Anderson J L 1996 Structural studies of opioid peptides: a review of recent progress in x-ray diffraction studies Biopolymers (Peptide Science) 40 121-39
-
(1996)
Biopolymers (Peptide Science)
, vol.40
, pp. 121-139
-
-
Deschamps, J.R.1
George, C.2
Flippen-Anderson, J.L.3
-
32
-
-
0021813261
-
Opioid peptides and their receptors
-
Kosterlitz F R S 1985 Opioid peptides and their receptors Proc. R. Soc. B 225 27-40
-
(1985)
Proc. R. Soc. B
, vol.225
, pp. 27-40
-
-
Kosterliz, F.R.S.1
-
33
-
-
33751158385
-
Electron distribution in peptides and related molecules experimental and theoretical study of Leu-enkephalin trihydrate
-
Wiest R, Pichon-Pesme V, Benard M and Lecomte C 1994 Electron distribution in peptides and related molecules experimental and theoretical study of Leu-enkephalin trihydrate J. Phys. Chem. 98 1351-62
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 1351-1362
-
-
Wiest, R.1
Pichon-Pesme, V.2
Benard, M.3
Lecomte, C.4
-
38
-
-
0031148610
-
Conformational preferences of Leu-enkephalin in reverse micelles as membrane-mimicking environment
-
Rudolph-Boehner S, Quarzago D, Czisch M, Ragnarsson U and Moroder L 1997 Conformational preferences of Leu-enkephalin in reverse micelles as membrane-mimicking environment Biopolymers 41 591-606
-
(1997)
Biopolymers
, vol.41
, pp. 591-606
-
-
Rudolph-Boehner, S.1
Quarzago, D.2
Czisch, M.3
Ragnarsson, U.4
Moroder, L.5
-
39
-
-
0009622022
-
Nitrogen-14 nuclear magnetic resonance of the amino terminal group of Leu-enkephalin in aqueous solution
-
Gerothanassis I P, Karayannis T, Sakarellos-Daitsiotis M, Sakarellos C and Marraud M 1987 Nitrogen-14 nuclear magnetic resonance of the amino terminal group of Leu-enkephalin in aqueous solution J. Magn. Reson. 75 513-16
-
(1987)
J. Magn. Reson.
, vol.75
, pp. 513-516
-
-
Gerothanassis, I.P.1
Karayannis, T.2
Sakarellos-Daitsiotis, M.3
Sakarellos, C.4
Marraud, M.5
-
40
-
-
0021744614
-
Evidence for a folded conformation of methionine-and leucine-enkephalin in a membrane environment
-
Behnam B A and Deber C M 1984 Evidence for a folded conformation of methionine-and leucine-enkephalin in a membrane environment J. Biol. Chem. 23 1435-90
-
(1984)
J. Biol. Chem.
, vol.23
, pp. 1435-1490
-
-
Behnam, B.A.1
Deber, C.M.2
-
42
-
-
84962448847
-
Conformational dynamics in peptides: Quantum chemical calculations and molecular dynamics simulations on N-acetyl-L-alanyl-N′-melhylamide
-
Rommel-Möhle K and Hofmann H-J 1993 Conformational dynamics in peptides: quantum chemical calculations and molecular dynamics simulations on N-acetyl-L-alanyl-N′-melhylamide J. Mot. Struct. (Theochem) 285 211-19
-
(1993)
J. Mot. Struct. (Theochem)
, vol.285
, pp. 211-219
-
-
Rommel-Möhle, K.1
Hofmann, H.-J.2
-
43
-
-
0041140017
-
Simulations of peptide conformational dynamics and thermodynamics
-
Brooks C L III and Case D A 1993 Simulations of peptide conformational dynamics and thermodynamics Chem. Rev. 93 2487-502
-
(1993)
Chem. Rev.
, vol.93
, pp. 2487-2502
-
-
Brooks C.L. III1
Case, D.A.2
-
44
-
-
0029011701
-
A second generation force field for the simulation of proteins, nucleic acids and organic molecules
-
Cornell W D, Cieplak P, Bayly C I, Gould I R, Merz K M Jr, Fergusson D M, Spellmeyer D C, Fox T, Caldwell J W and Kollman P A 1995 A second generation force field for the simulation of proteins, nucleic acids and organic molecules J. Am. Chem. Soc. 117 5179-97
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 5179-5197
-
-
Cornell, W.D.1
Cieplak, P.2
Bayly, C.I.3
Gould, I.R.4
Merz K.M., Jr.5
Fergusson, D.M.6
Spellmeyer, D.C.7
Fox, T.8
Caldwell, J.W.9
Kollman, P.A.10
-
45
-
-
0004479272
-
Derivation of class II force fields. V. A quantum force field for amides, peptides, and related compounds
-
Maple J R, Hwang M-J, Jalkanen K J, Stockfisch T P and Hagler A T 1998 Derivation of class II force fields. V. A quantum force field for amides, peptides, and related compounds J. Comput. Chem. 19 430-58
-
(1998)
J. Comput. Chem.
, vol.19
, pp. 430-458
-
-
Maple, J.R.1
Hwang, M.-J.2
Jalkanen, K.J.3
Stockfisch, T.P.4
Hagler, A.T.5
-
46
-
-
0028854127
-
Dominant solvation effects from the primary shell of hydration: Approximation for molecular dynamics simulations
-
Beglov D and Roux B 1995 Dominant solvation effects from the primary shell of hydration: approximation for molecular dynamics simulations Biopolymers 35 171-8
-
(1995)
Biopolymers
, vol.35
, pp. 171-178
-
-
Beglov, D.1
Roux, B.2
-
48
-
-
0000730460
-
Self-consistent order-n density-functional calculations for very large systems
-
Ordejon P, Anacho E and Soler J M 1996 Self-consistent order-n density-functional calculations for very large systems Phys. Rev. B 53 R10441
-
(1996)
Phys. Rev. B
, vol.53
-
-
Ordejon, P.1
Anacho, E.2
Soler, J.M.3
-
49
-
-
0033466066
-
A comparative study of MP2, B3LYP, RHF and SCC-DFTB force fields in predicting the vibrational spectra of N-acetyl-L-alanyl-N′-methylamide: VA and VCD spectra
-
Bohr H G, Jalkanen K J, Frimand K, Elstner M and Suhai S 1999 A comparative study of MP2, B3LYP, RHF and SCC-DFTB force fields in predicting the vibrational spectra of N-acetyl-L-alanyl-N′-methylamide: VA and VCD spectra Chem. Phys. 246 13-36
-
(1999)
Chem. Phys.
, vol.246
, pp. 13-36
-
-
Bohr, H.G.1
Jalkanen, K.J.2
Frimand, K.3
Elstner, M.4
Suhai, S.5
-
51
-
-
0035863003
-
Energetics and structure of glycine and alanine based model peptides: Approximate SCC-DFTB, AM1 and PM3 methods in comparison with DFT, HF and MP2 calculations
-
Elstner M, Jalkanen K.J, Knapp-Mohammadi M, Frauenheim Th and Suhai S 2001 Energetics and structure of glycine and alanine based model peptides: approximate SCC-DFTB, AM1 and PM3 methods in comparison with DFT, HF and MP2 calculations Chem. Phys. 263 203-19
-
(2001)
Chem. Phys.
, vol.263
, pp. 203-219
-
-
Elstner, M.1
Jalkanen, K.J.2
Knapp-Mohammadi, M.3
Frauenheim, Th.4
Suhai, S.5
-
52
-
-
0035932162
-
Hydrogen bonding and stacking interactions of nucleic acids and base pairs: A density functional based treatment
-
Elstner M, Hobza P, Suhai S and Kaxiras E 2001 Hydrogen bonding and stacking interactions of nucleic acids and base pairs: a density functional based treatment J. Chem. Phys. 114 5149-55
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 5149-5155
-
-
Elstner, M.1
Hobza, P.2
Suhai, S.3
Kaxiras, E.4
-
53
-
-
0036604075
-
SCC-TB, DFT/B3LYP, MP2, AM1, PM3, and RHF study of ethylene oxide and propylene oxide structures, VA and VCD spectra
-
Frimand K and Jalkanen K J 2002 SCC-TB, DFT/B3LYP, MP2, AM1, PM3, and RHF study of ethylene oxide and propylene oxide structures, VA and VCD spectra Chem. Phys. 279 161-78
-
(2002)
Chem. Phys.
, vol.279
, pp. 161-178
-
-
Frimand, K.1
Jalkanen, K.J.2
-
54
-
-
0028807560
-
Calculations of the φ-ψ conformation contour maps for N-acetyl-L-alanine N′-methylamide and of the characteristic ratios of poly-L-alanine using various molecular mechanics force fields
-
Lee C H and Zimmerman S S 1995 Calculations of the φ-ψ conformation contour maps for N-acetyl-L-alanine N′-methylamide and of the characteristic ratios of poly-L-alanine using various molecular mechanics force fields J. Biomol. Struct. Dyn. 13 201-18
-
(1995)
J. Biomol. Struct. Dyn.
, vol.13
, pp. 201-218
-
-
Lee, C.H.1
Zimmerman, S.S.2
-
55
-
-
0037965290
-
A study of the energetics and structures of [leu]-enkephalin based on SCC-DFTB, B3LYP, AM1, PM3 and Charmm force field methodologies
-
at press
-
Jalkanen K. J, Jensen M, Bohr H G, Niehaus T, Elstner M, Suhai S and Frauenheim Th 2003 A study of the energetics and structures of [leu]-enkephalin based on SCC-DFTB, B3LYP, AM1, PM3 and Charmm force field methodologies J. Phys. Chem. A at press
-
(2003)
J. Phys. Chem. A
-
-
Jalkanen, K.J.1
Jensen, M.2
Bohr, H.G.3
Niehaus, T.4
Elstner, M.5
Suhai, S.6
Frauenheim, Th.7
-
56
-
-
0017687154
-
-
Khaled M A, Long M M, Thompson W D, Bradley R J, Brown G B and Urry D W 1977 Biochem. Biophys. Res. Commun. 76 224
-
(1977)
Biochem. Biophys. Res. Commun.
, vol.76
, pp. 224
-
-
Khaled, M.A.1
Long, M.M.2
Thompson, W.D.3
Bradley, R.J.4
Brown, G.B.5
Urry, D.W.6
-
58
-
-
0000189651
-
Density-functional thermochemistry: The role of exact exchange
-
Becke A D 1993 Density-functional thermochemistry: the role of exact exchange J. Chem. Phys. 98 5648
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648
-
-
Becke, A.D.1
-
59
-
-
77956779984
-
Density-functional thermochemistry. I. The effect of the exchange-only gradient correction
-
Becke A D 1992 Density-functional thermochemistry. I. The effect of the exchange-only gradient correction J. Chem. Phys. 96 2155
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 2155
-
-
Becke, A.D.1
-
60
-
-
0001161681
-
Density-functional thermochemistry. II. The effect of the Perdew - Wang generalized-gradient correlation correction
-
Becke AD 1992 Density-functional thermochemistry. II. The effect of the Perdew - Wang generalized-gradient correlation correction J. Chem. Phys. 97 9173
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 9173
-
-
Becke, A.D.1
-
61
-
-
36549091903
-
Correlation energy of an inhomogeneous electron gas: A coordinate-space model
-
Becke A D 1988 Correlation energy of an inhomogeneous electron gas: a coordinate-space model J. Chem. Phys. 88 1053-62
-
(1988)
J. Chem. Phys.
, vol.88
, pp. 1053-1062
-
-
Becke, A.D.1
-
62
-
-
0345491105
-
Development of the Colle - Salvetti correlation-energy formula into a functional of the electron density
-
Lee C, Yang W and Parr R G 1988 Development of the Colle - Salvetti correlation-energy formula into a functional of the electron density Phys. Rev. B 37 785
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
63
-
-
0000216001
-
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: A critical analysis
-
Vosko S H, Wilk L and Nusair M 1980 Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis Can. J. Phys. 58 1200-11
-
(1980)
Can. J. Phys.
, vol.58
, pp. 1200-1211
-
-
Vosko, S.H.1
Wilk, L.2
Nusair, M.3
-
64
-
-
0038302503
-
-
Department of Chemistry, University of Arizona, Tucson, Arizona 85721, USA
-
Walters P and Stahl M B 2002 Version 1.6. Dolata Research Group. Department of Chemistry, University of Arizona, Tucson, Arizona 85721, USA
-
(2002)
Version 1.6. Dolata Research Group
-
-
Walters, P.1
Stahl, M.B.2
-
65
-
-
0002276289
-
Density functional and neural network analysis: Hydration effects and spectroscopic and structural correlations in small peptides and amino acids
-
(Spring Street, NY 1997) ed S Suhai (New York: Plenum)
-
Jalkanen K J, Bohr H G and Suhai S 1997 Density functional and neural network analysis: hydration effects and spectroscopic and structural correlations in small peptides and amino acids Proc. Int. Symp. on Theoretical and Computational Genome Research (Spring Street, NY 1997) ed S Suhai (New York: Plenum)
-
(1997)
Proc. Int. Symp. on Theoretical and Computational Genome Research
-
-
Jalkanen, K.J.1
Bohr, H.G.2
Suhai, S.3
-
66
-
-
0343791148
-
Electric moments of molecules in liquids
-
Onsager L 1936 Electric moments of molecules in liquids J. Am. Chem. Soc. 58 1486-93
-
(1936)
J. Am. Chem. Soc.
, vol.58
, pp. 1486-1493
-
-
Onsager, L.1
-
69
-
-
0012350953
-
A theory of vibrational circular dichroism in terms of vibronic interactions
-
Craig D P and Thirunamachandran T 1978 A theory of vibrational circular dichroism in terms of vibronic interactions Mol. Phys. 35 825-40
-
(1978)
Mol. Phys.
, vol.35
, pp. 825-840
-
-
Craig, D.P.1
Thirunamachandran, T.2
-
70
-
-
0000074580
-
Theory of vibrational circular diehroism
-
Stephens P J 1985 Theory of vibrational circular diehroism J. Phys. Chem. 89 748-52
-
(1985)
J. Phys. Chem.
, vol.89
, pp. 748-752
-
-
Stephens, P.J.1
-
71
-
-
0006206694
-
Gauge dependence of vibrational magnetic dipole transition moments and rotational strengths
-
Stephens P J 1987 Gauge dependence of vibrational magnetic dipole transition moments and rotational strengths J. Phys. Chem. 91 1712-15
-
(1987)
J. Phys. Chem.
, vol.91
, pp. 1712-1715
-
-
Stephens, P.J.1
-
72
-
-
0002400229
-
Velocity-dependent property surfaces and the theory of vibrational circular dichroism
-
Buckingham A D, Fowler P W and Galwas PA 1987 Velocity-dependent property surfaces and the theory of vibrational circular dichroism Chem. Phys. 112 1-14
-
(1987)
Chem. Phys.
, vol.112
, pp. 1-14
-
-
Buckingham, A.D.1
Fowler, P.W.2
Galwas, P.A.3
-
73
-
-
36549103760
-
Nuclear shielding tensors, atomic polar and axial tensors, and vibrational dipole and rotational strengths of NHDT
-
Jalkanen K J. Stephens P J, Lazzeretti P and Zanasi R 1988 Nuclear shielding tensors, atomic polar and axial tensors, and vibrational dipole and rotational strengths of NHDT J. Chem. Phys. 90 3204-13
-
(1988)
J. Chem. Phys.
, vol.90
, pp. 3204-3213
-
-
Jalkanen, K.J.1
Stephens, P.J.2
Lazzeretti, P.3
Zanasi, R.4
-
74
-
-
0002873677
-
Efficient calculation of vibrational magnetic dipole transition moments and rotational strengths
-
Amos R D, Handy N C, Jalkanen K J and Stephens P J 1987 Efficient calculation of vibrational magnetic dipole transition moments and rotational strengths Chem. Phys. Lett. 133 21-6
-
(1987)
Chem. Phys. Lett.
, vol.133
, pp. 21-26
-
-
Amos, R.D.1
Handy, N.C.2
Jalkanen, K.J.3
Stephens, P.J.4
-
75
-
-
0001043991
-
Alternative formalism for the calculation of atomic polar tensors and atomic axial tensors
-
Amos R D, Jalkanen K J and Stephens P J 1988 Alternative formalism for the calculation of atomic polar tensors and atomic axial tensors J. Phys. Chem. 92 5571-5
-
(1988)
J. Phys. Chem.
, vol.92
, pp. 5571-5575
-
-
Amos, R.D.1
Jalkanen, K.J.2
Stephens, P.J.3
-
76
-
-
0000397705
-
Gauge-origin independent multicon-figurational self-consistent-field theory for vibrational circular dichroism
-
Bak K L, Joørgensen P, Helgaker T, Ruud K and Jensen H J Aa 1993 Gauge-origin independent multicon-figurational self-consistent-field theory for vibrational circular dichroism J. Chem. Phys. 98 8873-87
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 8873-8887
-
-
Bak, K.L.1
Joørgensen, P.2
Helgaker, T.3
Ruud, K.4
Jensen, H.J.A.5
-
77
-
-
36449006877
-
Basis set convergence of atomic axial tensors obtained from self-consistent field calculations using London atomic orbitals
-
Bak K L, Joørgensen P, Helgaker T, Ruud K and Jensen H J Aa 1994 Basis set convergence of atomic axial tensors obtained from self-consistent field calculations using London atomic orbitals J. Chem. Phys. 100 6621-7
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 6621-6627
-
-
Bak, K.L.1
Joørgensen, P.2
Helgaker, T.3
Ruud, K.4
Jensen, H.J.A.5
-
78
-
-
0000938321
-
Ab initio calculation of vibrational circular dichroism spectra using gauge-invariant atomic orbitals
-
Bak K L, Devlin F J, Ashvar C S, Taylor P R, Frisch M J and Stephens P J 1995 Ab initio calculation of vibrational circular dichroism spectra using gauge-invariant atomic orbitals J. Phys. Chem. 99 14918-22
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 14918-14922
-
-
Bak, K.L.1
Devlin, F.J.2
Ashvar, C.S.3
Taylor, P.R.4
Frisch, M.J.5
Stephens, P.J.6
-
79
-
-
0030580848
-
Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density fuctional theory
-
Cheesman J R, Frisch M J, Devlin F J and Stephens P J 1996 Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density fuctional theory Chem. Phys. Lett. 252 211-20
-
(1996)
Chem. Phys. Lett.
, vol.252
, pp. 211-220
-
-
Cheesman, J.R.1
Frisch, M.J.2
Devlin, F.J.3
Stephens, P.J.4
-
80
-
-
0001556625
-
Hartree - Fock and density functional theory ab initio calculation of optical rotation using GIAOs: Basis set dependence
-
Cheeseman J R, Frisch M J, Devlin F J and Stephens P J 2000 Hartree - Fock and density functional theory ab initio calculation of optical rotation using GIAOs: basis set dependence J. Phys. Chem. A 104 1039-46
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 1039-1046
-
-
Cheeseman, J.R.1
Frisch, M.J.2
Devlin, F.J.3
Stephens, P.J.4
-
81
-
-
0010661720
-
Calculation of polarizability derivatives using analytic gradient methods
-
Amos R D 1986 Calculation of polarizability derivatives using analytic gradient methods Chem. Phys. Lett. 124 376-81
-
(1986)
Chem. Phys. Lett.
, vol.124
, pp. 376-381
-
-
Amos, R.D.1
-
83
-
-
0001521764
-
The prediction of Raman spectra by density functional theory. Preliminary findings
-
Johnson B G and Florian J 1995 The prediction of Raman spectra by density functional theory. Preliminary findings Chem. Phys. Lett. 247 120-5
-
(1995)
Chem. Phys. Lett.
, vol.247
, pp. 120-125
-
-
Johnson, B.G.1
Florian, J.2
-
84
-
-
0035868448
-
Theoretical determination of the vibrational absorption and Raman spectra of 3-methylindole and 3-methylindole radicals
-
Bunte S W, Jensen G M, McNesby K L, Goodin D B, Chabalowski C F, Nieminen R M, Suhai S and Jalkanen K J 2001 Theoretical determination of the vibrational absorption and Raman spectra of 3-methylindole and 3-methylindole radicals Chem. Phys. 265 13-25
-
(2001)
Chem. Phys.
, vol.265
, pp. 13-25
-
-
Bunte, S.W.1
Jensen, G.M.2
McNesby, K.L.3
Goodin, D.B.4
Chabalowski, C.F.5
Nieminen, R.M.6
Suhai, S.7
Jalkanen, K.J.8
-
85
-
-
0001152446
-
Structure and vibrational spectra of the zwitterion L-alanine in the presence of explictit water molecules: A density functional analysis
-
Tajkhorshid E, Jalkanen K J and Suhai S 1998 Structure and vibrational spectra of the zwitterion L-alanine in the presence of explictit water molecules: a density functional analysis J. Phys. Chem. B 102 5899-913
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 5899-5913
-
-
Tajkhorshid, E.1
Jalkanen, K.J.2
Suhai, S.3
-
88
-
-
0035871701
-
Description of peptide and protein secondary structures employing semiempirical methods
-
Rommel-Möhle K, Hofmann H-J and Thiel W 2001 Description of peptide and protein secondary structures employing semiempirical methods J. Comput. Chem. 22 509-20
-
(2001)
J. Comput. Chem.
, vol.22
, pp. 509-520
-
-
Rommel-Möhle, K.1
Hofmann, H.-J.2
Thiel, W.3
-
89
-
-
0037965288
-
-
(Juelich: John Von Neuman Institute for Computing) ch Semiempirical Methods
-
Thiel W 2000 Modern Methods and Algorithms of Quantum Chemistry vol 3 (Juelich: John Von Neuman Institute for Computing) ch Semiempirical Methods pp 261-83
-
(2000)
Modern Methods and Algorithms of Quantum Chemistry
, vol.3
, pp. 261-283
-
-
Thiel, W.1
-
90
-
-
0037627049
-
Comment to Daura
-
Aqvist J 1996 Comment to Daura, X. Proteins 25 89-103 Aqvist J 1997 Proteins: Structure Function Genetics 28 143
-
(1996)
X. Proteins
, vol.25
, pp. 89-103
-
-
Aqvist, J.1
-
92
-
-
0029993330
-
On the sensitivity of MD trajectories to changes in water - Protein interaction parameters, the potato carboxypeptidase inhibitor in water as a test case for the gromos force field
-
Daura X, Oliva B, Querol E, Aviles F X and Tapia O 1996 On the sensitivity of MD trajectories to changes in water - protein interaction parameters, the potato carboxypeptidase inhibitor in water as a test case for the gromos force field Proteins 25 89-103
-
(1996)
Proteins
, vol.25
, pp. 89-103
-
-
Daura, X.1
Oliva, B.2
Querol, E.3
Aviles, F.X.4
Tapia, O.5
-
93
-
-
0037444583
-
Vibrational absorption spectra, dft and scc-dftb conformational study and analyses of Leu-enkephalin
-
Abdali S, Niehaus T A, Jalkanen K J, Ciao X, Nafie L A, Frauenheim Th, Suhai S and Bohr H 2003 Vibrational absorption spectra, dft and scc-dftb conformational study and analyses of Leu-enkephalin Phys. Chem. Chem. Phys. 5 1295-300
-
(2003)
Phys. Chem. Chem. Phys.
, vol.5
, pp. 1295-1300
-
-
Abdali, S.1
Niehaus, T.A.2
Jalkanen, K.J.3
Ciao, X.4
Nafie, L.A.5
Frauenheim, Th.6
Suhai, S.7
Bohr, H.8
-
94
-
-
0038302504
-
Conformational determination of Leu-enkephalin based on theoretical and experimental vibrational absorption and vibrational circular dichroism spectral analyses
-
submitted
-
Abdali S, Jalkanen K J, Ciao X, Nafie L A and Bohr H 2003 Conformational determination of Leu-enkephalin based on theoretical and experimental vibrational absorption and vibrational circular dichroism spectral analyses Biophys. J. submitted
-
(2003)
Biophys. J.
-
-
Abdali, S.1
Jalkanen, K.J.2
Ciao, X.3
Nafie, L.A.4
Bohr, H.5
-
97
-
-
0032976088
-
Direct specific rotation measurements of amino acids, dipeptides, and tripeptides by laser-based polarimetry
-
Ng K, Edkins T J and Bobbitt D R 1999 Direct specific rotation measurements of amino acids, dipeptides, and tripeptides by laser-based polarimetry Chirality 11 187-94
-
(1999)
Chirality
, vol.11
, pp. 187-194
-
-
Ng, K.1
Edkins, T.J.2
Bobbitt, D.R.3
-
98
-
-
84962397796
-
Prediction of optical rotation using density functional theory: 6, 8-dioxabicyclo [3.2.1]octanes
-
Stephens P J, Devlin F J, Cheeseman J R, Frisch M J, Mennucci B and Tomasi J 2000 Prediction of optical rotation using density functional theory: 6, 8-dioxabicyclo [3.2.1]octanes Tetrahedron: Asymmetry 11 2443-8
-
(2000)
Tetrahedron: Asymmetry
, vol.11
, pp. 2443-2448
-
-
Stephens, P.J.1
Devlin, F.J.2
Cheeseman, J.R.3
Frisch, M.J.4
Mennucci, B.5
Tomasi, J.6
-
100
-
-
0035138053
-
The effective fragment potential method: A qm-based mm approach to modeling environmental effects
-
Gordon M S, Freitag M A, Bandyopadhyay P, Jensen J H. Kairys V and Stevens W J 2001 The effective fragment potential method: a qm-based mm approach to modeling environmental effects J. Phys. Chem. A 105 293-307
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 293-307
-
-
Gordon, M.S.1
Freitag, M.A.2
Bandyopadhyay, P.3
Jensen, J.H.4
Kairys, V.5
Stevens, W.J.6
-
101
-
-
0001763714
-
Frontier bonds in QM/MM methods: Comparison of different approaches
-
Reuter N, Dejaegere A, Maigret B and Karplus M 2000 Frontier bonds in QM/MM methods: comparison of different approaches J. Phys. Chem. A 104 1720-35
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 1720-1735
-
-
Reuter, N.1
Dejaegere, A.2
Maigret, B.3
Karplus, M.4
-
102
-
-
0001664118
-
A mixed quantum mechanics/molecular mechanics (qm/mm) method for large-scale modeling of chemistry in protein environments
-
Murphy R B, Philip D M and Friesner R A 2000 A mixed quantum mechanics/molecular mechanics (qm/mm) method for large-scale modeling of chemistry in protein environments J. Comput. Chem. 21 1442-57
-
(2000)
J. Comput. Chem.
, vol.21
, pp. 1442-1457
-
-
Murphy, R.B.1
Philip, D.M.2
Friesner, R.A.3
-
103
-
-
0000138517
-
An effective fragment method for modeling solvent effects in quantum mechanical calculations
-
Day P N. Jensen J H, Gordon M S, Webb S P, Stevens W J, Krauss M, Garmer D, Basch H and Cohen D 1996 An effective fragment method for modeling solvent effects in quantum mechanical calculations J. Chem. Phys. 105 1968-86
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 1968-1986
-
-
Day, P.N.1
Jensen, J.H.2
Gordon, M.S.3
Webb, S.P.4
Stevens, W.J.5
Krauss, M.6
Garmer, D.7
Basch, H.8
Cohen, D.9
-
104
-
-
0000049872
-
Enzyme mechanisms with hybrid quantum and molecular mechanical potentials. 1. Theoretical considerations
-
Eurenius K P, Chatfield D C, Brooks B R and Hodoscek M 1996 Enzyme mechanisms with hybrid quantum and molecular mechanical potentials. 1. Theoretical considerations J. Comput. Chem. 60 1189-20
-
(1996)
J. Comput. Chem.
, vol.60
, pp. 1189-1120
-
-
Eurenius, K.P.1
Chatfield, D.C.2
Brooks, B.R.3
Hodoscek, M.4
-
105
-
-
0345713551
-
Hybrid models for combined quantum mechanical and molecular mechanical approaches
-
Bakowies D and Thiel W 1996 Hybrid models for combined quantum mechanical and molecular mechanical approaches J. Phys. Chem. 100 10580-94
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 10580-10594
-
-
Bakowies, D.1
Thiel, W.2
-
106
-
-
0038391194
-
Computation of intermolecular interactions with a combined quantum mechanical and classical approach
-
Modeling the Hydrogen Bond (Washington. DC: American Chemical Society)
-
Gao J 1994 Computation of intermolecular interactions with a combined quantum mechanical and classical approach Modeling the Hydrogen Bond (ACS Symp. Series 569) (Washington. DC: American Chemical Society) pp 8-35
-
(1994)
ACS Symp. Series
, vol.569
, pp. 8-35
-
-
Gao, J.1
-
107
-
-
84986513644
-
A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
-
Field M J, Bash P A and Karplus M 1990 A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations J. Comput. Chem. 6 700-33
-
(1990)
J. Comput. Chem.
, vol.6
, pp. 700-733
-
-
Field, M.J.1
Bash, P.A.2
Karplus, M.3
-
108
-
-
0017100947
-
Theoretical studies of enzymic reactions
-
Warshel A and Levitt M 1976 Theoretical studies of enzymic reactions J. Mot. Biol. 103 227-49
-
(1976)
J. Mot. Biol.
, vol.103
, pp. 227-249
-
-
Warshel, A.1
Levitt, M.2
|