2012
137. Simcic M, Sosic I, Hodoscek M, Barreteau H, Blanot D, Gobec S,
Grdadolnik SG, "The Binding Mode of Second-Generation
Sulfonamide Inhibitors of MurD: Clues for Rational Design of
Potent MurD Inhibitors", PLOS ONE, 2012, Vol 7, Art Num e52817.
136. Tao P, Hodoscek M, Larkin JD, Shao YH, Brooks BR, "Comparison of
Three Chain-of-States Methods: Nudged Elastic Band and Replica
Path with Restraints or Constraints", J. Chem. Theo. and Comp.,
2012, Vol 8, 5035-5051.
135. Wu XW, Hodoscek M, Brooks, BR, "Replica exchanging self-guided
Langevin dynamics for efficient and accurate conformational
sampling", J. Chem. Phys., 137 (4), 2012, Art Num 044106.
134. Carl N, Hodoscek M, Vehar B, Konc J, Brooks BR, Janezic D,
"Correlating Protein Hot Spot Surface Analysis Using ProBiS with
Simulated Free Energies of Protein-Protein Interfacial Residues",
J. Chem. Inf. And Modeling, 2012, Vol. 52, 2541-2549.
133. Butala M, Sonjak S, Kamensek S, Hodoscek M, Browning DF,
Zgur-Bertok D, Busby SJW,"Double locking of an Escherichia coli
promoter by two repressors prevents premature colicin expression
and cell lysis", Molecular Microbiology, 2012, Vol 86, 129-139.
2011
132. Bevc S, Konc J, Stojan J, Hodoscek M, Penca M, Praprotnik M,
Janezic D, "ENZO: A Web Tool for Derivation and Evaluation of
Kinetic Models of Enzyme Catalyzed Reactions", PLOS ONE, 2011,
Vol 6, Art Num e22265.
131. Mavromoustakos T, Durdagi S, Koukoulitsa C, Simcic M,
Papadopoulos MG, Hodoscek M, Grdadolnik SG, "Strategies in the
Rational Drug Design", Current Medicinal Chemistry, 2011, Vol
18, 2517-2530.
130. Woodcock HL, Miller BT, Hodoscek M, Okur A, Larkin JD, Ponder
JW, Brooks BR, "MSCALE: A General Utility for Multiscale
Modeling", J. Chem. Theo. and Comp., 2011, Vol 7, 1208-1219.
2010
129. Lee YS, Hodoscek M, Chun JH, Pike VW,"Conformational Structure
and Energetics of 2-Methylphenyl(2 '-methoxyphenyl)iodonium
Chloride: Evidence for Solution Clusters", Chemistry-A European
Journal, Vol. 16, 10418-10423, 2010.
2009
128. Zidar, J; Merzel, F; Hodoscek, M; Rebolj, K; Sepcic, K; Macek,
P; Janezic, D; "Liquid-Ordered Phase Formation in
Cholesterol/Sphingomyelin Bilayers: All-Atom Molecular Dynamics
Simulations", J. Phys. Chem. B, 2009, Vol. 113, 15795-15802.
127. Jiang, W; Hodoscek, M; Roux, B; "Computation of Absolute
Hydration and Binding Free Energy with Free Energy Perturbation
Distributed Replica-Exchange Molecular Dynamics",
J. Chem. Theo. and Comp., 2009, Vol. 5, 2583-2588.
126. Brooks, BR; Brooks, CL; Mackerell, AD; Nilsson, L; Petrella, RJ;
Roux, B; Won, Y; Archontis, G; Bartels, C; Boresch, S; Caflisch,
A; Caves, L; Cui, Q; Dinner, AR;; Feig, M; Fischer, S; Gao, J;
Hodoscek, M; Im, W; Kuczera, K; Lazaridis, T; Ma, J;
Ovchinnikov, V; Paci, E; Pastor, RW; Post, CB; Pu, JZ; Schaefer,
M; Tidor, B; Venable, RM; Woodcock, HL; Wu, X; Yang, W; York,
DM; Karplus, M; "CHARMM: The Biomolecular Simulation Program",
J. Comp. Chem., 2009, Vol. 30, 1545-1614.
125. Lesar, A; Hodoscek, M; " Electronically excited states of XOONO
(X = Cl, Br): theoretical studies (vol 107, pg 693, 2009)",
Mol. Phys., 2009, Vol. 107, 1407-1407.
124. Lesar, A; Hodoscek, M; "Electronically excited states of XOONO
(X=Cl, Br): theoretical studies", Mol. Phys., 2009, Vol. 107,
693-700.
123. Simcic, M; Hodoscek, M; Humljan, J; Kristan, K; Urleb, U;
Kocjan, D; Grdadolnik, SG; "NMR and Molecular Dynamics Study of
the Binding Mode of Naphthalene-N-sulfonyl-D-glutamic Acid
Derivatives: Novel MurD Ligase Inhibitors", J. Med. Chem., 2009,
Vol. 52, 2899-2908.
122. Sala, M; Hodoscek, M; Arulmozhiraja, S; Fujii, T; "Complete Set
of Critical Points on the C60H+ Potential Energy Surface",
J. Phys. Chem. A, 2009, Vol. 113, 3223-3226.
121. Juneja, A; Riedesel, H; Hodoscek, M; Knapp. EW; "Bound Ligand
Conformer Revealed by Flexible Structure Alignment in Absence of
Crystal Structures: Indirect Drug Design Probed for HIV-1
Protease Inhibitors", J. Chem. Theo. and Comp., 2009, Vol. 5,
659-673.
120. Perdih, A; Hodoscek, M; Solmajer, T; "MurD ligase from E. coli:
Tetrahedral intermediate formation study by hybrid quantum
mechanical/molecular mechanical replica path method",
Proteins, 2009, Vol. 74, 744-759.
2008
119. Miller, BT; Singh, RP; Klauda, JB; Hodoscek, M; Brooks, BR;
Woodcock, HL; "CHARMMing: A new, flexible web portal for
CHARMM", J. Chem. Inf. And Modeling, 2008, Vol. 48, 1920-1929.
118. Luic, M; Stefanic, Z; Ceilinger, I; Hodoscek, M; Janezic, D.;
Lenac, T; Asler, IL; Sepac, D; Tomic, S; "Combined X-ray
diffraction and QM/MM study of the Burkholderia cepacia
lipase-catalyzed secondary alcohol esterification", J. Phys.
Chem. B, 2008, Vol. 112, 4876-4883.
117. Zidar, J; Pirc, ET; Hodoscek, M; Bukovec, P; "Copper(II) ion
binding to cellular prion protein", J. Chem. Inf. And Modeling,
2008, Vol. 48, 283-287.
116. Lee, YS; Pike, VW; Hodoscek, M, "Identification of the transition
states in the inversion of 1,4-benzodiazepines with the ab initio
replica path method", J. Phys. Chem. A, 2008, vol. 112, 1604-1611.
115. Praprotnik, M; Hocevar, S; Hodoscek, M; Penca, M; Janezic, D,
"New all-atom force field for molecular dynamics simulation of
an AlPO4-34 molecular sieve", J. Comp. Chem., 2008, vol. 29, 122-129.
2007
114. Butala, M; Hodoscek, M; Anderluh, G; Podlesek, Z; Zgur-Bertok, D,
"Intradomain LexA rotation is a prerequisite for DNA binding
specificity", FEBS Lett., 2007, vol. 581, 4816-4820.
113. Mlinsek, G; Oblak, M; Hodoscek, M; Solmajer, T, "Thrombin inhibitors
with novel P1 binding pocket functionality: free energy of binding
analysis", J. Mol. Modeling, 2007, vol. 13, 247-254.
112. Perdih, A; Kotnik, M; Hodoscek, M; Solmajer, T, "Targeted molecular
dynamics simulation studies of binding and conformational changes in
E-coli MurD", Proteins, 2007, vol. 68, 243-254.
111. Woodcock, HL; Hodoscek, M; Gilbert, ATB; Gill, PMW; Schaefer, HF;
Brooks, BR, "Interfacing Q-chem and CHARMM to perform QM/MM reaction
path calculations", J. Comp. Chem, 2007, vol. 28, 1485-1502.
110. Woodcock, HL; Hodoscek, M; Brooks, BR, "Exploring SCC-DFTB paths
for mapping QM/MM reaction mechanisms", J. Phys. Chem. A, 2007,
vol. 111, 5720-5728.
2006
109. Lesar, A; Hodoscek, M; Drougas, E; Kosmas, AM, "Quantum mechanical
investigation of the atmospheric reaction CH3O2+NO", J. Phys. Chem. A,
2006, vol. 110, 7898-7903.
108. Lesar, A; Kovacic, S; Hodoscek, M, "ClONO and BrONO loss mechanisms
in the presence Of NO2: A quantum-mechanical study", Chem. Phys. Lett.,
2006, vol. 429, 343-349.
107. Lesar, A; Boncina, M; Hodoscek, M, "Density functional study on
the ClCO+NO2 reaction", Chem. Phys., 2006, vol. 328, 363-370.
106. Mravljak, J; Konc, J; Hodoscek, M; Solmajer, T; Pecar, S,
"Spin-labeled alkylphospholipids in a dipalmitoylphosphatidylcholine
bilayer: Molecular dynamics simulations", J. Phys. Chem. B, 2006,
vol. 110, 25559-25561.
105. Merzel F, Hodoscek M, Janezic D, Sanson A, "New force field for
calcium binding sites in annexin-membrane complexes.",
J. comput. chem., 2006, vol. 27, no. 4, 446-452.
104. Konc J, Hodoscek M, Janezic D, "Molecular surface walk.",
Croat. chem. acta, 2006, vol. 79, no. 2, 1-7.
103. Kovacic S, Lesar A, Hodoscek M, Koller J. "A theoretical
examination of the isomerization of BrONO2 to
BrOONO". Chem. phys., 2006, vol. 323, 369-375.
2005
102. Bren, U, Hodoscek, M, Koller, J, "Development and validation of
empirical force field parameters for netropsin",
J. Chem. Inf. And Modeling, 45, 1546-1552, 2005.
101. Lesar, A, Kovacic, S, Hodoscek, M, Muhlhauser, M, Peyerimhoff,
SD, "Electronic spectrum and photodissociation of ClONO in
comparison to BrONO", J. Phys. Chem. A, 109, 10357-10362, 2005.
100. Kovacic S, Lesar A, Hodoscek M, "Density functional
characterization of the potential energy surface of the NO2+Br
reaction", Chem. Phys. Lett., 413(1-3), 36-41, SEP 15 2005
99. Pirc ET, Zidar J, Bukovec P, Hodoscek M, "Molecular modeling of
cobalt(II) hyaluronate", Carbohydrate Research 340 (12):
2064-2069 SEP 5 2005
98. Borstnik U, Hodoscek M, Janezic D, Lukovits, I, "Electronic
structure properties of carbon nanotubes obtained by density
functional calculations", Chem. Phys. Lett., 411 (4-6):
384-388 AUG 15 2005
97. Lesar A, Kovacic S, Hodoscek M, Stadler MG, Muhlhauser M,
Peyerimhoff SD, "Low-lying excited states and
photodissociation studies of cis-BrONO", Mol. Phys., 103 (17):
2375-2380 SEP 10 2005
96. Borstnik U, Hodoscek M, Janezic D, "Fast parallel molecular
simulations", Croat. Chem. Acta, 78 (2): 211-216 JUN 2005
95. Dolenc J, Borstnik U, Hodoscek M, Koller J, Janezic D, "An ab
initio QM/MM study of the conformational stability of complexes
formed by netropsin and DNA. The importance of van der Waals
interactions and hydrogen bonding", J. Mol. Struct - THEOCHEM
718 (1-3): 77-85 MAR 31 2005
94. Kovacic S, Lesar A, Hodoscek M, "Quantum mechanical study of
the potential energy surface of the ClO+NO2 reaction",
J. Chem. Inf. And Modeling, 45 (1): 58-64 JAN-FEB 2005
2004
93. Lesar A, Kovacic S, Hodoscek M, et al. "Ab initio MRD-CI study
of the electronic spectrum of BrNO2 and photofragmentation", J
PHYS CHEM A 108 (43): 9469-9474 OCT 28 2004
92. Borstnik U, Hodoscek M, Janezic D "Improving the performance of
molecular dynamics simulations on parallel clusters", J CHEM INF
COMP SCI 44 (2): 359-364 MAR-APR 2004
91. Lesar A, Hodoscek M, Muhlhauser M, et al. Ab initio MRD-Cl
study on the low-lying excited states of ClNO2 CHEM PHYS LETT 383
(1-2): 84-88 JAN 1 2004
2003
90. Morra G, Hodoscek M, Knapp EW "Unfolding of the cold shock
protein studied with biased molecular dynamics", PROTEINS 53 (3):
597-606 NOV 15 2003
89. Lesar A, Prebil S, Hodoscek M, "Ab initio characterization of
ClNO3 isomers", J PHYS CHEM A 107 (43): 9168-9174 OCT 30 2003
88. Woodcock HL, Hodoscek M, Sherwood P, et al. "Exploring the
quantum mechanical/molecular mechanical replica path method: a
pathway optimization of the chorismate to prephenate Claisen
rearrangement catalyzed by chorismate mutase", THEOR CHEM ACC 109
(3): 140-148 APR 2003
87. Lee YS, Hodoscek M, Kador PF, et al., "Hydrogen bonding
interactions between aldose reductase complexed with NADP(H) and
inhibitor tolrestat studied by molecular dynamics simulations
and binding assay", CHEM-BIOL INTERACT 143: 307-316 FEB 1 2003
86. Lesar A, Prebil S, Muhlhauser M, et al., "Conformational
potential energy surface of BrOONO", CHEM PHYS LETT 368 (3-4):
399-407 JAN 17 2003
2002
85. Das D, Eurenius KP, Billings EM, et al., "Optimization of
quantum mechanical molecular mechanical partitioning schemes:
Gaussian delocalization of molecular mechanical charges and the
double link atom method", J CHEM PHYS 117 (23): 10534-10547 DEC 15
2002
84. Lesar A, Prebil S, Hodoscek M, "Enthalpy of the gas-phase CO2+Mg
reaction from ab initio total energies" J CHEM INF COMP SCI 42
(4): 853-857 JUL-AUG 2002 Lesar A, Hodoscek M Transition state
structure and energetics of the N2O+X (X = Cl,Br) reactions J
CHEM INF COMP SCI 42 (3): 706-711 MAY-JUN 2002
83. Hodoscek M, Borstnik U, Janezic D, "Crow for large scale
macromolecular simulations", CELL MOL BIOL LETT 7 (1): 118-119
2002
2001
82. Mlinsek G, Novic M, Hodoscek M, et al., "Prediction of enzyme
binding: Human thrombin inhibition study by quantum chemical and
artificial intelligence methods based on X-ray structures", J
CHEM INF COMP SCI 41 (5): 1286-1294 SEP-OCT 2001
1999
81. Kokalj A, Lesar A, Hodoscek M, et al., "Periodic DFT study of
the Pt(111): A p(1x1) atomic oxygen interaction with the
surface", J PHYS CHEM B 103 (34): 7222-7232 AUG 26 1999
80. Lyne PD, Hodoscek M, Karplus M, "A hybrid QM-MM potential
employing Hartree-Fock or density functional methods in the
quantum region", J PHYS CHEM A 103 (18): 3462-3471 MAY 6 1999
1998
79. Lesar A, Hodoscek M, "Ab initio molecular orbital and density
functional characterization of the potential energy surface of
the N2O+Br reaction", J CHEM PHYS 109 (21): 9410-9416 DEC 1 1998
78. Nicklaus MC, Williams RW, Bienfait B, et al. "Computational
chemistry on commodity-type computers", J CHEM INF COMP SCI 38
(5): 893-905 SEP-OCT 1998
77. Lee YS, Hodoscek M, Brooks BR, et al., "Catalytic mechanism of
aldose reductase studied by the combined potentials of quantum
mechanics and molecular mechanics", BIOPHYS CHEM 70 (3): 203-216
MAR 9 1998
76. Lesar A, Muri G, Hodoscek M, "Ab initio studies on the
structures and vibrational frequencies of rare earth fluorides
LnF(n) (Ln = Er, Tm; n = 1, 2, 3) and their positive ions and an
assessment of their ionization and dissociation energies", J
PHYS CHEM A 102 (7): 1170-1176 FEB 12 1998
1997
75. Eckert-Maksic M, Hodoscek M, Kovacek D, et al., "Theoretical
model calculations of the absolute proton affinities of
benzonitrile, nitroso- and nitrobenzene" J MOL STRUC-THEOCHEM 417
(1-2): 131-143 OCT 13 1997
74. A. Kokalj, A. Lesar, M. Hodoscek, "Interaction of Oxygen with the
Pt(111) surface: a cluster model study", Chem. Phys. Lett., 268
(1997), 43-49.
73. D. Zupanic, M. Hodoscek, N. Lavrac, I. Mozetic, "Global Energy
Minimization of Small Molecules Combinig Constraint Logic
Programming and Molecular Mechanics", J. Chem. Inf. Comp. Sci.,
XXXX (1997), in press.
1996
72. K. P. Eurenius, D. C. Chatfield, B. R. Brooks, M Hodoscek, "Enzyme
Mechanisms with Hybrid Quantum and Molecular Mechanical Potentials.
I. Theoretical Considerations", Int. J. Quant. Chem., 60, 1996,
1189-1200.
71. M. Eckert-Maksic, Z. Glasovac, M. Hodoscek, A. Lesar, Z. B. Maksic,
"Molecular and electronic structure of 1,2-disilacyclobutabenzenes.
Ab initio molecular orbital and den- sity functional study.",
J. Organometallic Chem., 524, 1996, 107-114.
70. A. Lesar, M. Hodoscek, M. Senegacnik, "Experimental and
theoretical studies of the decomposition of N2 O catalyzed by
chlorine.", J. Chem. Phys., 105 (3), 1996, 917-926.
1995
69. Y. S. Hwang, R. Das, J. H. Saltz, M. Hodoscek, B. R. Brooks,
"Parallelizing Molecular Dynamics Programs for Distributed Memory
Machines.", IEEE: Computational Science & Engineering, 2, 1995,
18-29.
68. D. Vikic-Topic, M. Hodoscek, A. Graovac, E. D. Becker, "Loewdin
Atomic Charges for Modeling Long Range Deuterium Istope Shifts in
C-13 NMR Spectra of Binuclear Aro- matic Compounds.",
Croat. Chim. Acta, 68, 1995, 193-208.
1994
67. X. J. Yan, S. M. Wang, M. Hodoscek, G. W. A. Milne, "Prediction of
Geometries and Interaction Energies of Complex Formed by Small
Molecules Using Semiempirical and Ab Intio Methods.",
J. Mol. Struct. (Theochem), 115, 1994, 279-294.
1993
66. M. Hodoscek, D. Kovacek, and Z. B. Maksic, "Theoretical Study of
Mills-Nixon Effect in Naphto-cyclobutenes and -cyclobutadienes",
Theor. Chim. Acta (Berlin), 86(4), 1993, 343-351.
65. M. Hodoscek, D. Kovacek, Z. B. Maksic, "Influence of Substituents on
the Mills-Nixon effect in some Naphtodicyclobutenes and
Naphtodicyclobutadienes.", J. Mol. Struct. (Theochem), 100, 1993,
213-220.
64. J. E. Bloor, M. Eckert-Maksic, M. Hodoscek, Z. B. Maksic,
K. Poljanec, "Ab Initio Cal- culations of the Mills-Nixon Effect in
Indan, Tetralin, and in Related Systems.", New J. Chem., 17, 1993,
157-160.
63. M. Eckert-Maksic, L. Maksimovic, M. Hodoscek, "Electronic Structure
of Fused 7-oxa-norbornenes. Photoelectronspectroscopic Study.",
Tetr. Letters, 34, 1993, 4245-4248.
62. M. Eckert-Maksic, Z. B. Maksic, M. Hodoscek, K. Poljanec, "The
Mills-Nixon Effect in Trindan and some Related Tris-annelated
Benzenes", J. Mol. Struct. (Theochem), 285, 1993, 187-194.
61. G. W. A. Milne, M. Nicklaus, M. Hodoscek, "Molecular modelling in
solvent", J. Mol. Struct. (Theochem), 291(1), 1993, 89-103.
60. D. Vikic-Topic, M. Hodoscek, A. Graovac, E. D. Becker, G.
Lodder and H. Zuilhof. "On the Calculations of Deuterium Long
Range Isotope Effects on Carbon-13 Chemical Shifts, in Nuclear
Magnetic Shieldings and Molecular Structure.", J. A Tossell, ed.,
NATO ASI Series C, Vol 386, Kluwer Academic Publishers, Dordrecht
1993, 574.
59. P. J. Steinbach, M. Hodoscek, B. R. Brooks, "Modeling Solvation
Effects on Protein Dynamics.", Biophys. J., 64, (2), 1993, p. A183.
1992
58. K. Poljanec, M. Hodoscek, and I. Kobal, "Ab initio calculations of
stationary points on the potential energy surface and determination
of kinetic isotope effects for the reaction of CO with Cu2 O.", in
Cluster Models for Surface and Bulk Phenomena, Ed. G. Pacchioni et
al., Plenum Press, New York, 1992. pp. 423-432.
57. S. V. Wagin, R. Jerman, M. Hodoscek, B. Orel, A. S. Rutski,
Low-Temperature Middle- IR-Reflectivity of Pb3 (PO4 )2 ,
Ferroelectrics, 130(4), 1992, 305-308.
56. B. R. Brooks, M. Hodoscek, "Parallelization of CHARMM for MIMD
Machines", Chem- ical Design Automation News, 7(12), 1992, 16-22.
55. B. R. Brooks, M. Hodoscek, P. J. Steinbach, R. Martino
"Parallelization of CHARMM for the Intel Delta Touchstone Machine"
in "Touchstone Delta Grand Challenge Computing Applications",
Caltech Concurrent Supercomputing Facilities Technical Report 22-92,
pp 61-68, June 1992.
54. D. Hadzi, M. Hodoscek, J. Grdadolnik, and F. Avbelj, "Intermolecular
effects on phos- phate frequencies in phospholipids - infrared study
and ab-initio model calculation", J. Mol. Struct. (Theochem), 266,
(1992), 9-19.
53. M. Eckert-Maksic, Z. B. Maksic, M. Hodoscek, D. Kovacek, and
K. Rupnik, "Intra- and extra-molecular electrostatic potentials in
vitamin C", J. Mol. Struct. (Theochem), 256, 1992, 271-286.
52. M. Eckert-Maksic, M. Hodoscek, Z. B. Maksic, and K. Poljanec,
"Mills-Nixon effect in heteroanalogues of cyclopropanbenzene;
Dedicated to prof. Enrico Clementi", Int. J. Quant. Chem., 42,
1992, 869-877.
51. Z. Crnjak Orel, B. Orel, M. Hodoscek, V. Kucic, "Conductive SnO2 /Sb
Powder - Prepa- ration and Optical Properties'.", J. Mat. Sci., 27,
1992, 313-318.
50. K. Poljanec, J. Vernik, M. Hodoscek, I. Kobal, M. Senegacnik,
"Carbon Kinetic Istope effects in the Oxidation of CO over Cu2 O.",
Vestn. Slov. Kem. Drus., 39(2), 1992, 213-224.
1991
49. Z. B. Maksic, M. Eckert-Maksic, M. Hodoscek, W. Koch, D. Kovacek,
"Theoretical stud- ies of the Mills-Nixon effect", in "Molecules in
natural Sciences and Medicine - An En- comium for Linus Pauling",
Z. B. Maksic, and M. Eckert-Maksic; Eds., Ellis Harwood, Chichester,
1991, 333-349.
48. J. Mavri, M. Hodoscek, D. Hadzi, "Ab initio Calculations on
structure and hydrogen bonding in hydrogen diformiate using various
basis sets", J. Mol. Struct. (Theochem), 81, 1991, 57-65.
47. M. Eckert-Maksic, M. Hodoscek, G. Fodor, "Theoretical Study of (3,6)
Cyclohemiketal Form of L-Ascorbic-Acid" Croat. Chim. Acta, 64, 1991,
529-537
46. K. Poljanec, M. Hodoscek, D. Lovric, B. Gumhalter, "Interaction of
He atoms with (111) and (100) surfaces of Cu and Ni", Surface
Science, 251/2 52(1991)706-711.
45. M. Eckert-Maksic, M. Hodoscek, D. Kovacek, Z. B. Maksic, J. Kudnig,
and K. Poljanec, "Is Mills-Nixon effect operative in perfluorobenzo
/1,2:3,4:5,6/tricyclobutene?", J. Mol. Struct. (Theochem), 234,
1991, 201-212.
44. J. Grdadolnik, D. Hadzi, M. Hodoscek, J. Kidric, J. Koller,
"Spectroscopic studies of lecithin hydration supported by MO
calculation on model molecules'.", Period. Biol., 93, 1991, 257-260.
1990
43. Z. Crnjak Orel, R. Jerman, M. Hodoscek, B. Orel,
"Characterization by FT-IR spec- troscopy of TSSS Paint Coatings for
Solar Collectors", Sol. Energy Mat., 20, 1990, 435- 454.
42. Z. Crnjak Orel, M. Hodoscek, B. Orel, Bull. Chem. Technol.
Macedonia, 8, 1990, 169-174.
41. J. Koller, M. Hodoscek, B. Plesnicar, "Ab initio molecular orbital
studies of methyl hydro- trioxide monomers and intermolecularly
hydrogen-bonded cyclic dimers", J. Am. Chem. Soc., 112, 1990,
2124-2129.
40. M. Eckert Maksic, M. Hodoscek, D. Kovacek, D. Mitic, Z. B. Maksic,
K. Poljanec, "Mills- Nixon Effect in Benzocyclobutenes.",
J. Mol. Struct. (Theochem), 206, 1990, 89-98
39. T. Solmajer, M. Hodoscek, "Inhibitor and Substrate binding in
Dihydrofolate Reductase - a Theoretical Approach." In Modelling of
Molecular Structure and Properties (ed. E. Rivalli), Elsevier,
Amsterdam, 1990, pp. 567-575.
38. M. Hodoscek, D. Hadzi, "Ab inition SCF and Moller-Plesset
Calculations on the Hydrogen Bond in Hydrogen Maleate",
J. Mol. Struct. (Theochem), 209, 1990, 411-419
37. J. Mavri, Hodoscek, D. Hadzi, "Ab inition SCF and Moller-Plesset
Calculations on the Hy- drogen Bond in Hydrogen Malonate: Effects of
Neighbour Ions and Polarizable medium", J. Mol. Struct. (Theochem),
209, 1990, 421-431
36. M. Eckert-Maksic, M. Hodoscek, D. Kovacek, Z. B. Maksic, and K.
Poljanec, "Strong Mills-Nixon effect in byphenylene",
Chem. Phys. Lett., 171, 1990, 49-52.
35. K. Juznic, M. Hodoscek, "Ratios of Iodination Rates of Tyrosine and
Diiodo-Thyronine", Z. fuer phys. Chem., 271, 1990, 223-226.
1989
34. M. Hodoscek, D. Hadzi and T. Solmajer, "Ab-initio calculations of
hydrogen bonding between guanidine isosters and carboxylate", J. Mol.
Struct. (Theochem), 183, (1989), 371-379.
33. M. Hodoscek, V. Harb, and D. Hadzi, "Ab-initio calculations on the
protonation of sim- ple amides by H3 O+. Effects of discrete
hydration and solvent cavity", J. Mol. Struct. (Theochem), 194,
(1989), 191-201.
32. M. Hodoscek, D. Hadzi, "Proton Transfer in the H C OOH . C H3 N H2
Complex. Ab Initio Study With Various Basis Sets and Reaction
Fields", (Theochem), 198, (1989), 461-473.
31. D. Hadzi, D. Kocjan, J. Koller and M. Hodoscek, "Molecular
electrostatic potentials: A critical assessment in QSAR and a
tryptamine binding model", Progress in QSAR (J.L. Fauchere, Ed.),
Alan R. Riss Inc., New York, (1989), 259-263.
30. D. Hadzi, D. Kocjan, J. Koller, and M. Hodoscek, "Differentiation
between dopamine and serotonin agonists by statistically evaluated
molecular electrostatic potentials", X-th Inter- national Symposium
on Medicinal Chemistry, Budapest (Hungary), Elsevier, Amsterdam,
1989, 417-428.
1988
29. D. Hadzi, M. Hodoscek, J. Koller, and D. Kocjan, "Molecular
Electrostatic Potentials as Determinants of Ligand - Receptor
Recognition", Wiss. Z. Ernst-Moritz-Arndt-Univ. Greifswald,
Med. Reihe, 37, (1988) 22-25.
28. D. Hadzi, M. Hodscek, V. Harb, and D. Turk, "Theoretical
investigations of structure and enzymatic mechanisms of aspartyl
proteinases. Part II. Ab-initio calculations on some possible
initial steps of proteolysis.", J. Mol. Struct. (Theochem), 50, (1988)
71-80.
27. D. Hadzi, J. Koller and M. Hodoscek, "Ab initio calculations of
proton potential functions of some rhodopsin modeling systems",
J. Mol. Struct. (Theochem), 45, (1988) 279.
26. R. Bonaccorsi, M. Hodoscek, J. Tomasi, "Introduction of solvent
effects in the electrostatic recognition of biological receptors",
J. Mol. Struct. (Theochem), 164, (1988) 105-119..
25. M. Hodoscek, D. Kocjan and D. Hadzi, "Ab initio calculations in the
hydration of dimethyl - pyrazole and indazole. Solvent effects on
tautomeric energies", J. Mol. Struct. (Theochem) 165, 115-124 (1988).
24. D. Hadzi, J. Koller and M. Hodoscek, "Ab initio calculations of
proton potential functions of some rhodopsin modelling systems",
J. Mol. Struct (Theochem) 168, 279-286 (1988).
23. J. Koller, M. Hodoscek and D. Hadzi, "Protonation and cis-trans
isomerization energies of the retinal Schiff base bonded to formic
acid: An MNDO/H and AM1 calculation", J. Mol. Struct. (Theochem)
168, 287-292 (1988).
1987
22. D. Hadzi, J. Koller, M. Hodoscek, and D. Kocjan, "Correlation of
electrostatic potential based parameters of tryptamine congeners
with serotonin receptor affinity", in: QSAR in Drug Design and
Toxicology, D. Hadzi and B. Jerman-Blazic, Eds., Elsevier Science
Publishers, Amsterdam 1987, 179-183.
21. D. Hadzi, J. Koller, M. Hodoscek, and D. Kocjan, "Molecular
electrostatic potential _ a critical assessment of its role in drug
- receptor recognition", in: Modeling of Structure and Properties of
Molecules, Z.B. Maksic, ed., Ellis Horwood Publ. Co., Chichester,
1987, Ch. 17., 286-298.
20. D. Kocjan, M. Hodoscek, and D. Hadzi, "MO calculations on the
tautomerism of 3,4 - dimethylpyrazole, indazole, and their alicyclic
analogues -(5-amino)-4,5,6,7-tetrahydro- indazole and (4-amino)-1,
3, 4, 5-tetrahydrobenzo(cd)indazole", J. Mol. Struct. (Theochem) 152,
331-339 (1987).
19. D. Hadzi, M. Hodoscek, V. Harb, D. Turk, "Theoretical
investigations of structure and enzymatic mechanisms of aspartyl
proteinases. Part I. Ab-initio calculations on an active site model:
hydrogen diformiate with H2 O and H3 O+", J. Mol. Struct.
(Theochem) 150, 241-250 (1987).
18. D. Hadzi, J. Kidric, D. Kocjan, M. Hodoscek, "Interaction
pharmacophore of ergolenes. Theoretial and NMR
studies". J. Serb. Chem. Soc. 52 (11) 617-624 (1987).
1986
17. B. Plesnicar, V. Menart, M. Hodoscek, J. Koller, F. Kovac, and
J. Skerjanc, "Calorimetric H nuclear magnetic resonance and molecular
orbital studies of hydrogen boding between peroxy acids and oxygen
bases. Implications for mono-oxygen donation potential of peroxy
acids", J. Chem. Soc., Perkin Trans.II, 1986, 1397-1405.
16. A. Brbot-Saranovic, D. Hadzi, M. Hodoscek, and B. Orel: "Vibrational
Spectra of Some trialkylammonium acid salts. Hydrogen Bonding in
Solids and Solutions", J. Mol. Struct., 140, 1986, 269-279.
15. D. Kocjan, M. Hodoscek, and D. Hadzi, "Dopaminergic pharmacophore of
ergoline and its analogs - a molecular electrostatic potential
study", J. Med. Chem., 29, 1986, 1418-1423.
14. D. Hadzi, J. Koller, M. Hodoscek, and D. Kocjan, "Correlation of
electrostatic potential based parameters of tryptamine congeners
with serotonine receptor affinity", Proceedings of the 6th European
Symposium on QSAR, 1986, Elsevier, Amsterdam
1985
13. F. Avbelj, M. Hodoscek, D. Hadzi, "Vibrational Analysis of the
Hydrogen Maleate Ion Using Scaled Ab-initio Force Constants"
Spectrochim. Acta, 41A, 1985, 75-88.
12. M. Hodoscek, D. Hadzi, "Ab-initio Calculation on the Retinal Schiff
Base-Formic Acid and Allylimine-Formic Acid Hydrogen Bond",
Can. J. Chem., 63, 1985, 1528-1531.
11. J. Koller, V. Harb, M. Hodoscek, D. Hadzi, "MNDO and MNDO/H
Calculations on Hy- drogen Bonds - a Comparison with Ab - initio and
CNDO/2 Methods", J. Mol. Struct. (Theochem), 122, 1985, 343-350
10. B. Plesnicar, F. Kovac, M. Hodoscek, J. Koller, "The Nature of
Hydrogen Bonding in Hydrotrioxides of Methyl Alfa-methylbenzyl Ether
and Alfa-methylbenzyl Alcohol. Are Hydrotrioxides Self-associated in
Solutions?", J. Chem. Soc. Chem. Commun., 1985, 515-517
9. M. Hodoscek, and T. Solmajer, "Effects of Fluorine Substitution in
the Cathechol Ring, an Ab-initio MO Theoretical Study",
Theor. Chim. Acta (Berlin), 66, 1985, 395.
1984
8. D. Hadzi, M. Hodoscek, D. Kocjan, T. Solmajer, F. Avbelj, "The
Molecular electrostatic Potential as a Determinant of Receptor -
Drug Recognition", Croat. Chim. Acta, 57, 1984, 1065-1074
7. M. Hodoscek, T. Solmajer: "Energy Decomposition Study of Lithium
Compounds", J. Amer. Chem. Soc., 106, 1984, 1854-1855
7. D. Kocjan, M. Hodoscek, T. Solmajer, D. Hadzi, "Conformation and
Molecular Electro- static Potential of Ring Fluorinated
Noradrenalines", Eur. J. Med. Chem. Chim. Theor., 19, 1984, 55-59
6. J. Koller, M. Hodoscek, D. Hadzi, "An Ab Initio Model Study of the
Medium Effects on Proton Transfer in the Methilamine - Formic Acid
Complex", J. Mol. Struc., 106, 1984, 301-307
5. T. Solmajer, M. Hodoscek, D. Hadzi, "Correlation between Affinity
Towards fi-Adrenergic Receptors and Eectrostatic Potentials of
Phenylethylamine Derivatives", Quant. Struct. Act. Relat., 3, 1984,
51-55
4. M. Hodoscek, D. Kocjan, T. Solmajer, "Ab initio MO study of Hydrogen
Bonded Com- plex: Noradrenaline - Formic Acid", 1984, Croat. Chim. Acta,
57, 1984, 65-74
1983
3. T. Solmajer, M. Hodoscek, and D. Hadzi, "Ab initio MO Investigation
of the Ethanolamine- Formic Acid Complex", Int. J. Quant. Chem., 23,
945-966 (1983)
2. D. Kocjan, T. Solmajer, M. Hodoscek, and D. Hadzi, "Conformational
and MO Studies of Hydroxy-2-Aminotetralins", Int. J. Quant. Chem. 23,
1121-1133 (1983)
1. T. Solmajer, M. Hodoscek, D. Kocjan, and D. Hadzi, "Molecular
electrostatic potential of ring fluorinated noradrenalins and
subtype selectivity", Period. Biol. 85, (2), 125-126 (1983)