Computational chemistry methods in structural biology:
Saved in:
| Format: | Book |
|---|---|
| Language: | English |
| Published: |
Amsterdam [u.a.]
Elsevier, Acad. Press
2011
|
| Edition: | 1. ed. |
| Series: | Advances in protein chemistry and structural biology
85 |
| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Item Description: | Einzelaufnahme eines Zs-Bandes |
| Physical Description: | VII, 351 S. Ill., graph. Darst. |
| ISBN: | 9780123864857 |
Staff View
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| 245 | 1 | 0 | |a Computational chemistry methods in structural biology |c ed. by Christo Christov |
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Record in the Search Index
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| adam_text | Titel: Computational chemistry methods in structural biology
Autor: Christov, Christo
Jahr: 2011
Contents
Application of Computational Methods to the Design of Fatty Acid Amide
Hydrolase (FAAH) Inhibitors Based on a Carbamic Template Structure
Alessio Lodola, Silvia Rlvara, and Marco Mor
I. Introduction.......................................... 2
II. Ligand-Based Drug Design.............................. 5
III. Structure-Based Drug Design............................ 11
IV. Recent Advances....................................... 21
References............................................ 22
Recent Theoretical and Computational Advances for Modeling
Protein-Ligand Binding Affinities
Emilio Gallicchio and Ronald M. Levy
I. Introduction.......................................... 28
II. Theory of Noncovalent Binding.......................... 30
III. Computational Methods................................ 53
IV. Conclusions........................................... 73
References............................................ 74
Hybrid Schemes Based on Quantum Mechanics/Molecular Mechanics
Simulations: Goals to Success, Problems, and Perspectives
Silvia Ferrer, Javier Ritz-Pf.rnía, Sergio Martí, Vicent Moliner, Iñaki Tlñón,
Juan Bertrán, and Juan Andrés
I. Introduction: State of Art............................... 83
II. Potential of Mean Force/Free-Energy Calculations......... 97
III. Applications........................................... 98
TV. Conclusions and Outlook............................... 120
References............................................ 129
VI CONTENTS
Exploring Membrane and Protein Dynamics with Dissipative
Particle Dynamics
Gernot Guigas, Diana Morozova, and Matthias Weiss
I. Introduction........................................... 144
II. Setting Up DPD Simulations............................. 145
III. Investigating Structure and Dynamics of Membranes
with DPD.............................................. 162
References............................................ 179
Coarse-Grained Representation of Protein Flexibility. Foundations,
Successes, and Shortcomings
Modesto Orozco, Laura Orellana, Adam Hospital, Athi N. Naganathan,
Agustí Emperador, Oliver Carrillo, and J. L. Gelpí
I. Introduction........................................... 184
II. Coarse-Grained Potentials............................... 188
III. Sampling Techniques................................... 200
IV. Conclusions........................................... 210
References............................................ 212
Recent Advances in the Molecular Modeling of Estrogen
Receptor-Mediated Toxicity
Ivanka Tsakovska, Ilza Pajeva, Petko Ai.ov, and Andrew Worth
I. Introduction........................................... 218
II. Structural Studies of the Estrogen Receptor and
Its Ligands............................................ 220
III. Molecular Modeling Approaches to Investigate Estrogen
Receptor-Mediated Toxicological Effects.................. 228
IV. Molecular Modeling of Estrogen Receptor-Mediated
Toxicological Effects: Case Studies........................ 234
V. Conclusions........................................... 245
References............................................ 246
CONTENTS Vil
Multiscale Computational Methods for Mapping Conformational
Ensembles of G-Protein-Coupled Receptors
Nagarajan Vaidehi and Supriyo Bhattacharya
I. Introduction.......................................... 254
II. Conformational Flexibility in GPCRs..................... 256
III. Computational Approaches for Studying Conformational
Ensembles of GPCRs................................... 261
TV. Activation Mechanism of GPCRs......................... 268
V. Concluding Remarks................................... 274
References............................................ 275
Advances in Implicit Models of Water Solvent to Compute
Conformational Free Energy and Molecular Dynamics of
Proteins at Constant pH
Yury N. Vorobjev
I. Introduction.......................................... 282
II. Formulation of General Implicit Solvent Model
for Calculating Conformational Free Energy............... 283
III. Continuum Solvent Models............................. 286
IV. Protein Ionization...................................... 302
V. Examples of Simulations with Implicit Solvent Models...... 308
References............................................ 314
AUTHOR INDEX........................................... 323
SUBJECT INDEX........................................... 341
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| illustrated | Illustrated |
| indexdate | 2024-07-10T00:09:54Z |
| institution | BVB |
| isbn | 9780123864857 |
| language | English |
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| physical | VII, 351 S. Ill., graph. Darst. |
| publishDate | 2011 |
| publishDateSearch | 2011 |
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| publisher | Elsevier, Acad. Press |
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| series2 | Advances in protein chemistry and structural biology |
| spelling | Computational chemistry methods in structural biology ed. by Christo Christov 1. ed. Amsterdam [u.a.] Elsevier, Acad. Press 2011 VII, 351 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Advances in protein chemistry and structural biology 85 Einzelaufnahme eines Zs-Bandes Strukturchemie (DE-588)4183790-3 gnd rswk-swf Chemometrie (DE-588)4299578-4 gnd rswk-swf Biomolekül (DE-588)4135124-1 gnd rswk-swf Strukturchemie (DE-588)4183790-3 s Biomolekül (DE-588)4135124-1 s Chemometrie (DE-588)4299578-4 s DE-604 Christov, Christo Z. Sonstige (DE-588)1017101043 oth HBZ Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=024578029&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Computational chemistry methods in structural biology Strukturchemie (DE-588)4183790-3 gnd Chemometrie (DE-588)4299578-4 gnd Biomolekül (DE-588)4135124-1 gnd |
| subject_GND | (DE-588)4183790-3 (DE-588)4299578-4 (DE-588)4135124-1 |
| title | Computational chemistry methods in structural biology |
| title_auth | Computational chemistry methods in structural biology |
| title_exact_search | Computational chemistry methods in structural biology |
| title_full | Computational chemistry methods in structural biology ed. by Christo Christov |
| title_fullStr | Computational chemistry methods in structural biology ed. by Christo Christov |
| title_full_unstemmed | Computational chemistry methods in structural biology ed. by Christo Christov |
| title_short | Computational chemistry methods in structural biology |
| title_sort | computational chemistry methods in structural biology |
| topic | Strukturchemie (DE-588)4183790-3 gnd Chemometrie (DE-588)4299578-4 gnd Biomolekül (DE-588)4135124-1 gnd |
| topic_facet | Strukturchemie Chemometrie Biomolekül |
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