Advances in biomolecular simulations: Joint International Conference of IBM and Division de Chimie Physique (SFC), Obernai, France 1991
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| Format: | Book |
|---|---|
| Language: | English |
| Published: |
New York
1991
|
| Series: | American Institute of Physics <New York, NY>: AIP conference proceedings
239 |
| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Physical Description: | X, 375 S. graph. Darst. |
| ISBN: | 0883189402 |
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MARC
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| 245 | 1 | 0 | |a Advances in biomolecular simulations |b Joint International Conference of IBM and Division de Chimie Physique (SFC), Obernai, France 1991 |c ed.: Richard Lavery |
| 264 | 1 | |a New York |c 1991 | |
| 300 | |a X, 375 S. |b graph. Darst. | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
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| 490 | 1 | |a American Institute of Physics <New York, NY>: AIP conference proceedings |v 239 | |
| 650 | 4 | |a Mathematisches Modell | |
| 650 | 4 | |a Biomolecules |x Mathematical models |v Congresses | |
| 650 | 4 | |a Molecular dynamics |x Computer simulation |v Congresses | |
| 650 | 4 | |a Molecular dynamics |x Mathematical models |v Congresses | |
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Record in the Search Index
| _version_ | 1804119699124912128 |
|---|---|
| adam_text | Contents
Preface
........................................................................................................................ix
В.
Robinet
I. METHODOLOGY
The Calculation of Intermolecular Potentials
.......................................................... 3
A. J. Stone*
Computing Response Properties with Quantum Monte Carlo
................................. 20
M. Caffarel* and O. Hess
Ab Initio
Molecular Dynamics Applied to Molecular Systems
............................... 33
P. A. Madden,* J. Penman, and E.
Fois
Macroscopic Treatments of Electrostatic and
Hydrophobie
Free Energies
............ 48
B.
Honig*
Extrapolations on
Ab
Initio Computational Chemistry
............................................ 62
E. dementi* and G. Corongiu
The Multiple-Minima Problem in Protein Folding
.................................................. 97
H. A. Scheraga*
I. METHODOLOGY (ABSTRACTS)
A Comparison of BJH- and MCYL-type Potentials on the Water Dimer
...............
Ill
Z. Slanina
Anisotropy of First Order Exchange-Repulsion Term in H2-H2 Dimer
................ 113
J. Langlet, S.
Creuzet,
J. Caillet, F.
Colonna,
and O. Hess
Adjustment of the SIBFA Method for Potential Maps to Study Hydrogen
Bonding Vibrational Frequencies
............................................................................. 114
S.
Creuzet,
J. Langlet, and
N.
Gresh
Electrostatic Screening in Molecular Dynamics Simulations
.................................. 115
T. Solmajer and
E. L.
Mehler
On the Treatment of Electrostatic Interactions in Biomolecular Simulations
........ 117
R. H.
Stote,
D.
J. States, and
M.
Karplus
Vectorized
TOPO
Program for the Theoretical Simulation of
Molecular Shape
....................................................................................................... 118
F.
Torrens,
E. Orti,
and J. Sanchez-Marin
How Important is Water in the Preorganization of Polyammonium
Host Molecules?
....................................................................................................... 119
S. Boudon and G. Wipff
Are Clusters a Step Toward our Knowledge on Liquids? The Case
of Protonated Hydrates
............................................................................................ 120
E. Kochanski, A. Rahmouni, R.
Kelterbaum, R. Wiest,
P.
E.
S. Wormer, and J. Langlet
Intermolecular Interactions
of Urea and Water
....................................................... 121
P.
О.
Astrand,
A. Wallqvist, and G.
Karlstrom
VI
Breaking and Making of S-S Linkages via Nucleophilic Substitution
.................... 122
M. Loos, J. L. Rivail, and I. G.
Csizmadia
A New Monte Carlo Method to Study Protein Structures
...................................... 123
T. Garel, J.
С
Niel,
H.
Orland, and
В.
Velikson
A Comparison of a New Monte Carlo Method for Configurational
Searches of Oligopeptides with High-Temperature Molecular
Dynamics Simulations
.............................................................................................. 124
T. Garel, J.
С
Niel,
H.
Orland, J. Smith, and
В.
Velikson
MORCAD,
an Object-Oriented Molecular Modeling Package Running
on IBM
RS/6000
and SGI 4Dxxx Workstations
.................................................... 125
M. Le
Bret, J.
Gabarro-Arpa,
J. Ch. Gilbert, and
С
Lemaréchal
KEMIT: Interactive Computer-Aided Molecular Design Using
the PHIGS+ Standard: Applications to Biomolecules
........................................... 126
D. J. Vanderveken, G. Baudoux, D. P. Vercauteren, and
F. Durant
Ab
Initio SCF Calculations on Conformational Space of
Peptide
Models
.............. 128
W. Viviani, J. L. Rivail, and I. G.
Csizmadia
II. DYNAMICS AND STRUCTURE
Computer Simulation of Biomolecular Systems: Overview of
Time-Saving Techniques
........................................................................................... 131
W. F. van Gunsteren*
Molecular Dynamics of Carbon Monoxide after
Photodissociation
from Myoglobin
........................................................................................................ 147
J. E.
Sträub*
and M. Karplus
Conformational Transitions
...................................................................................... 153
R. Czerminski, A. Roitberg, C. Choi, A. Ulitsky, and R. Elber*
The Stability of Protein Secondary Structures in Aqueous Solution
...................... 174
D. J. Tobias, S. F. Sneddon, and
C. L.
Brooks, III*
Protein Tertiary Structure Prediction Using Associative Memory
Hamiltonians
............................................................................................................ 200
R. Goldstein and P. G. Wolynes*
Statistically Derived
Amino
Acid Pair Potentials: Applications to
Protein Folding and Protein-Protein Interactions
.................................................. 210
S. Doniach*
II. DYNAMICS AND STRUCTURE (ABSTRACTS)
Quantitative Studies on Molecular Recognition: Free Energy Perturbation
Simulations of
M
+/222
Cryptâtes
in Water and in
Methanol............................... 223
P.
Auffinger
and G. Wipff
Molecular Dynamics Study of the Interface Amphiphile Molecules/
Ionic Solution
........................................................................................................... 225
J.
Boeker,
M.
Schlenkrich,
К.
Nicklas,
J. Brickmann, and P. Bopp
Molecular Dynamics Simulations of
DNA
Oligomers.............................................
226
W.
Fritsch and
E. Westhof
Rational Drug Design via Molecular Dynamics Simulations of
HIV-1 Protease Inhibitor Complexes
...................................................................... 227
W.
Guba,
H.
Kessler,
and
G.
Muller
vii
Study of the Conformation in Solution of the
Trypsin
Binding Loop of the
Synthetic Bis-Headed Inhibitor TCPI. Combination of Distance Geometry,
Distance Driven Dynamics, and Restrained Molecular Dynamics
in Water
.................................................................................................................... 229
L.
Chiche,
A. Heitz,
A. Padilla,
D.
Le
Nguyen, and
В.
Castro
Simulation of the Structure and Dynamics of Superhelical and
Linear
DNA
by a Second-Order Brownian Dynamics Algorithm with
Hydrodynamic Interactions
...................................................................................... 231
G. Chirico and J. Langowski
Modeling of
DNA
Base Opening Dynamics
............................................................. 232
F. Briki, R. Lavery, D.
Genest,
and J. Ramstein
Molecular Modeling Using
NOE
Intensity Constraints
.......................................... 233
M.
Genest,
В.
Stawarz, and
D.
Genest
Normal
Mode Analysis of
Human Lysozyme:
Study of the
Relative Motion
of the Two Domains and Characterization of the Harmonic Motion
...................... 234
J. Gibrat and
N.
Go
Motions in
Alaninę
Crystals
..................................................................................... 236
J.
Garen,
J. Smith, M. Field, and M. Karplus
DNA
Triple Helices: A Molecular Dynamics Study
................................................ 237
C. A. Laughton and S. Neidle
Tautomerization of
N6,
No-Dimethyl 2,6-Diamino Benzicdjindole in the
Gas Phase and in Aqueous Solution: A Combined Quantum Mechanical and
Free Energy Perturbation Study
.............................................................................. 238
M. R. Reddy, R. J. Bacquet, and M. Varney
Free Energy Simulations of Methane Solvation: A Study of Integrand
Convergence Properties Using Thermodynamics Integration
.................................. 240
S. Fleischman
Analysis of Conformational Transition Paths in Citrate Synthase
.......................... 241
M. A. Ech-Cherif El-Kettani, J. Dump, and R. Lavery
III. COMPREHENSION OF BIOLOGICAL SYSTEMS BEHAVIOR
Paths in the Conformational Space of
Biopolymers................................................. 245
J. Durup* and M. A. Ech-Cherif El-Kettani
Normal Mode Analysis of Large Symmetric Assemblies of Macromolecules
......... 276
T. Simonson
and D. Perahia*
Analysis of the Stability Mutant
11*96-»
Ala in Barnase, Based
on Free Energy Simulations
..................................................................................... 283
S. J. Wodak,*
M. Prévost,
В.
Tidor, and M. Karplus
Neural Networks Applied to Protein Structure
....................................................... 293
H. Bohr, J. Bohr, S. Brunak, R. M. J. Cotterill,* H.
Fredholm, B. Lautrup,
and S. B. Petersen
Methodological Considerations on Molecular Dynamics Simulations
of
DNA
Oligonucleotides
......................................................................................... 311
D. L.
Beveridge,*
S.
Swaminathan,
G.
Ravishanker, J. Withka, J. Srinivasan,
С
Prévost, S.
Louise-May,
F. M. DiCapua, and P. H.
Bolton
Informational
Structure
of Genetic Sequences and Nature of Gene Splicing
..........329
E.
N.
Trifonov*
VIU
III.
COMPREHENSION
OF BIOLOGICAL SYSTEMS BEHAVIOR (ABSTRACTS)
Electrostatic Descriptors in Relation to Biological Activity of
Some Chlorinated Dibenzo-p-Dioxins
...................................................................... 341
L. Bonati, E. Fraschini, M. Lasagni, U.
Cosentino,
G.
Moro,
and
D.
Pitea
Similarity of
Molecular
Electrostatic Potential Distributions in a Series
of HMG-CoA Inhibitors
........................................................................................... 342
U.
Cosentino,
L.
Bonati,
G.
Мого,
M. Lasagni, and D.
Pitea
Classification of Biomolecules by Informational Entropy
....................................... 344
O. Iordache
and J. P.
Cornou
Substrate Binding Modeling in Barnase
................................................................... 345
R. Gordon-Beresford, C. Coulombeau, and S. Wodak
Modeling the
Lignine
Peroxidase
LIII
of Phlebia
Radiata
Using a
Knowledge-Based Approach
.....................................................................................346
A. M. Hoffren, M. Saloheimo, P. Thomas, J. Overington, M. Johnson,
and T. Blundell
Interaction Studies of the Tail Domain of Cellobiohydrolase I and
Crystalline Cellulose Using Molecular Modeling
.................................................... 348
L. Kuutti, L. Laaksonen, and T. Teeri
Simulations of a Conformational Rearrangement of D-Xylose in the
Active Site of D-Xylose Isomerase
........................................................................... 349
O. S. Smart and D. M. Blow
Molecular Mechanical Study of the Insertion of
9-
Amino
Ellipticine in
DNA
Containing True Abasic Sites
....................................................351
R. Letellier,
E. Taillandier,
J.
R. Bertrand,
and
С
Malvy
A Preliminary Theoretical Study of the Structure of Big Endothelin
.....................353
M.
С
Menziani, M.
Cocchi,
P. G.
de Benedetti,
R.
Gilbert,
W.
G.
Richards,
M. Zamai, and
V.
Caiolfa
Marcromolecular Graphics
of
DNA,
a
Tool of Genetic
Architecture
.....................355
H. H. Ohlenbusch
Dielectric Properties of Proteins: Theory and Computer Experiments
...................357
T. Simonson,
D.
Perahia,
G. Bricogne,
and A. Brunger
Superposition of Molecular Structures Using Quaternions
.....................................358
G. R.
Kneller
An Integrated Theoretical, Methodological, and Experimental
Framework for the Study of Sequence-Specific Configurational
Transitions in Biological Macromolecules
............................................................... 359
E. Yeramian, F. Schaeffer, B. Caudron, P. Claverie, and H.
Buc
Participants
_____________________________________......................................361
Author Index...............................
.............................................................................. 373
Notes: The author who delivered the talk is designated by an asterisk.
The full text of the contributions will be published in Journal
de Chimie
Physique
et de Physico-Chimie Biologique,
88, 11/12 (1991).
|
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| genre | (DE-588)1071861417 Konferenzschrift 1991 Oberehnheim gnd-content |
| genre_facet | Konferenzschrift 1991 Oberehnheim |
| id | DE-604.BV005484692 |
| illustrated | Illustrated |
| indexdate | 2024-07-09T16:30:20Z |
| institution | BVB |
| isbn | 0883189402 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-003433646 |
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| physical | X, 375 S. graph. Darst. |
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| publishDateSearch | 1991 |
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| record_format | marc |
| series | American Institute of Physics <New York, NY>: AIP conference proceedings |
| series2 | American Institute of Physics <New York, NY>: AIP conference proceedings |
| spelling | Advances in biomolecular simulations Joint International Conference of IBM and Division de Chimie Physique (SFC), Obernai, France 1991 ed.: Richard Lavery New York 1991 X, 375 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier American Institute of Physics <New York, NY>: AIP conference proceedings 239 Mathematisches Modell Biomolecules Mathematical models Congresses Molecular dynamics Computer simulation Congresses Molecular dynamics Mathematical models Congresses Computersimulation (DE-588)4148259-1 gnd rswk-swf Biomolekül (DE-588)4135124-1 gnd rswk-swf Simulation (DE-588)4055072-2 gnd rswk-swf (DE-588)1071861417 Konferenzschrift 1991 Oberehnheim gnd-content Biomolekül (DE-588)4135124-1 s Simulation (DE-588)4055072-2 s DE-604 Computersimulation (DE-588)4148259-1 s Lavery, Richard Sonstige oth American Institute of Physics <New York, NY>: AIP conference proceedings 239 (DE-604)BV001899984 239 Digitalisierung TU Muenchen application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=003433646&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Advances in biomolecular simulations Joint International Conference of IBM and Division de Chimie Physique (SFC), Obernai, France 1991 American Institute of Physics <New York, NY>: AIP conference proceedings Mathematisches Modell Biomolecules Mathematical models Congresses Molecular dynamics Computer simulation Congresses Molecular dynamics Mathematical models Congresses Computersimulation (DE-588)4148259-1 gnd Biomolekül (DE-588)4135124-1 gnd Simulation (DE-588)4055072-2 gnd |
| subject_GND | (DE-588)4148259-1 (DE-588)4135124-1 (DE-588)4055072-2 (DE-588)1071861417 |
| title | Advances in biomolecular simulations Joint International Conference of IBM and Division de Chimie Physique (SFC), Obernai, France 1991 |
| title_auth | Advances in biomolecular simulations Joint International Conference of IBM and Division de Chimie Physique (SFC), Obernai, France 1991 |
| title_exact_search | Advances in biomolecular simulations Joint International Conference of IBM and Division de Chimie Physique (SFC), Obernai, France 1991 |
| title_full | Advances in biomolecular simulations Joint International Conference of IBM and Division de Chimie Physique (SFC), Obernai, France 1991 ed.: Richard Lavery |
| title_fullStr | Advances in biomolecular simulations Joint International Conference of IBM and Division de Chimie Physique (SFC), Obernai, France 1991 ed.: Richard Lavery |
| title_full_unstemmed | Advances in biomolecular simulations Joint International Conference of IBM and Division de Chimie Physique (SFC), Obernai, France 1991 ed.: Richard Lavery |
| title_short | Advances in biomolecular simulations |
| title_sort | advances in biomolecular simulations joint international conference of ibm and division de chimie physique sfc obernai france 1991 |
| title_sub | Joint International Conference of IBM and Division de Chimie Physique (SFC), Obernai, France 1991 |
| topic | Mathematisches Modell Biomolecules Mathematical models Congresses Molecular dynamics Computer simulation Congresses Molecular dynamics Mathematical models Congresses Computersimulation (DE-588)4148259-1 gnd Biomolekül (DE-588)4135124-1 gnd Simulation (DE-588)4055072-2 gnd |
| topic_facet | Mathematisches Modell Biomolecules Mathematical models Congresses Molecular dynamics Computer simulation Congresses Molecular dynamics Mathematical models Congresses Computersimulation Biomolekül Simulation Konferenzschrift 1991 Oberehnheim |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=003433646&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| volume_link | (DE-604)BV001899984 |
| work_keys_str_mv | AT laveryrichard advancesinbiomolecularsimulationsjointinternationalconferenceofibmanddivisiondechimiephysiquesfcobernaifrance1991 |