Բեռնվում է…
Computational drug discovery and design /
Պահպանված է:
| Այլ հեղինակներ: | |
|---|---|
| Ձևաչափ: | Գիրք |
| Լեզու: | English |
| Հրապարակվել է: |
New York :
Humana Press,
2012.
|
| Շարք: | Methods in molecular biology (Clifton, N.J.) ;
v. 819. Springer protocols. |
| Խորագրեր: | |
| Առցանց հասանելիություն: | Inhaltsverzeichnis |
| Ցուցիչներ: |
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Չկան պիտակներ, Եղեք առաջինը, ով նշում է այս գրառումը!
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Բովանդակություն:
- A molecular dynamics ensemble-based approach for the mapping of druggable binding sites / Anthony Ivetac and J. Andrew McCammon
- Analysis of protein binding sites by computational solvent mapping / David R. Hall, Dima Kozakov, and Sandor Vajda
- Evolutionary trace for prediction and redesign of protein functional sites / Angela Wilkins ... [et al.]
- Information entropic functions for molecular descriptor profiling / Anne Mai Wassermann ... [et al.]
- Expanding the conformational selection paradigm in protein-ligand docking / Guray Kuzu ... [et al.]
- Flexibility analysis of biomacromolecules with application to computer-aided drug design / Simone Fulle and Holger Gohlke
- On the use of molecular dynamics receptor conformations for virtual screening / Sara E. Nichols, Riccardo Baron, and J. Andrew McCammon
- Virtual ligand screening against comparative protein structure models / Hao Fan, John J. Irwin, and Andrej Sali
- AMMOS software : method and application / Tania Pencheva ... [et al.]
- Rosetta ligand docking with flexible XML protocols / Gordon Lemmon and Jens Meiler
- Normal mode-based approaches in receptor ensemble docking / Claudio N. Cavasotto
- Application of conformational clustering in protein-ligand docking / Giovanni Bottegoni, Walter Rocchia, and Andrea Cavalli
- How to benchmark methods for structure-based virtual screening of large compound libraries / Andrew J. Christofferson and Niu Huang
- AGGRESCAN : method, application, and perspectives for drug design / Natalia S. de Groot ... [et al.]
- ATTRACT and PTOOLS : open source programs for protein-protein docking Sebastian Schneider ... [et al.]
- Prediction of interacting protein residues using sequence and structure data / Vedran Franke, Mile Sikic, and Kristian Vlahovicek
- MM-GB/SA rescoring of docking poses / Cristiano R.W. Guimaraes
- A case study of scoring and rescoring in peptide docking / Zunnan Huang and Chung F. Wong
- The solvated interaction energy method for scoring binding affinities / Traian Sulea and Enrico O. Purisima
- Linear interaction energy : method and applications in drug design / Hugo Guitierrez-de-Teran and Johan Aqvist
- Estimation of conformational entropy in protein-ligand interactions : a computational perspective / Anton A. Polyansky, Ruben Zubac, and Bojan Zagrovic
- Explicit treatment of water molecules in data-driven protein-protein docking : the solvated HADDOCKing approach / Panagiotis L. Kastritis, Aalt D.J. van Dijk, and Alexandre M.J.J. Bonvin
- Protein-water interactions in MD simulations : POPS/POPSCOMP solvent accessibility analysis, solvation forces and hydration sites / Arianna Fornili ... [et al.]
- Computing the thermodynamic contributions of interfacial water / Zheng Li and Themis Lazaridis
- Assignment of protonation states in proteins and ligands : combining pKa prediction with hydrogen bonding network optimization / Elmar Krieger ... [et al.]
- Best practices in free energy calculations for drug design / Michael R. Shirts
- Independent-trajectory thermodynamic integration : a practical guide to protein-drug binding free energy calculations using distributed computing / Morgan Lawrenz ... [et al.]
- Free energy calculations from one-step perturbations / Chris Oostenbrink
- Using metadynamics and path collective variables to study ligand binding and induced conformational transitions / Neva Besker and Francesco L. Gervasio
- Accelerated molecular dynamics in computational drug design / Jeff Wereszczynski and J. Andrew McCammon
- Molecular dynamics applied in drug discovery : the case of HIV-1 protease / Yi Shang and Carlos Simmerling
- Decomposing the energetic impact of drug-resistant mutations : the example of HIV-1 protease-DRV binding / Yufeng Cai and Celia Schiffer
- Guide to virtual screening : application to the Akt phosphatase PHLPP / William Sinko ... [et al.]
- Molecular-level simulation of pandemic influenza glycoproteins / Rommie E. Amaro and Wilfred W. Li
- Homology modeling of cannabinoid receptors : discovery of cannabinoid analogues for therapeutic use / Chia-en A. Chang ... [et al.]
- High-throughput virtual screening lead to discovery of non-peptidic inhibitors of West Nile virus NS3 protease / Danzhi Huang.