Automated Molecular Docking

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Automated Molecular Docking

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Author : Todd Jonathan August Ewing
language : en
Publisher:
Release Date : 1997

Automated Molecular Docking written by Todd Jonathan August Ewing and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997 with Computer simulation categories.

Molecular Docking Towards Drug Discovery

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Author : Daniel Andrew Gschwend
language : en
Publisher:
Release Date : 1995

Molecular Docking Towards Drug Discovery written by Daniel Andrew Gschwend and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995 with Cheminformatics categories.

Theoretical Studies Of Molecular Recognition

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Author : Natasja Brooijmans
language : en
Publisher:
Release Date : 2003

Theoretical Studies Of Molecular Recognition written by Natasja Brooijmans and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003 with Binding sites (Biochemistry) categories.

Ligand Macromolecular Interactions In Drug Discovery

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Author : Ana Cecília A. Roque
language : en
Publisher: Methods in Molecular Biology
Release Date : 2010-03-23

Ligand Macromolecular Interactions In Drug Discovery written by Ana Cecília A. Roque and has been published by Methods in Molecular Biology this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-03-23 with Medical categories.

In this authoritative book, experts in the field highlight the main principles and methodologies currently utilized in the study of molecular interactions between compounds. This is as an ideal guide to those striving to further our knowledge of medicines.

Genetic And Evolutionary Computation Gecco

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Author :
language : en
Publisher:
Release Date : 2003

Genetic And Evolutionary Computation Gecco written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003 with Evolutionary computation categories.

Modeling Flexibility In Protein Ligand Recognition

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Author : Mária Ildikó Závodszky
language : en
Publisher:
Release Date : 2003

Modeling Flexibility In Protein Ligand Recognition written by Mária Ildikó Závodszky and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003 with Ligands (Biochemistry) categories.

Optimizing Side Chain Interactions In Protein Ligand Interfaces

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Author : Sameer Arora
language : en
Publisher:
Release Date : 2005

Optimizing Side Chain Interactions In Protein Ligand Interfaces written by Sameer Arora and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005 with Ligands (Biochemistry) categories.

Computational And Combinatorial Design Of Protein Based Inhibitors Of Human Tyrosyl Dna Phosphodiesterase

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Author : Mina Catherine Stemm
language : en
Publisher:
Release Date : 2005

Computational And Combinatorial Design Of Protein Based Inhibitors Of Human Tyrosyl Dna Phosphodiesterase written by Mina Catherine Stemm and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005 with Coenzymes categories.

Computer programs emulating protein-protein interactions were implemented to design novel protein inhibitors (designer proteins) of human tyrosyl-DNA phosphodiesterase (Tdp1, target protein). In the first of two calculations, the Geometric Recognition Algorithm was used to find orientations of high surface complementarity between designer and target proteins. In the second calculation, protein design algorithms were used to computationally mutate specific positions within the designer protein at the interfacial boundary such that protein-protein interactions were optimized. Molecular biology tools were used to physically generate target and designer proteins and test their specific binding properties. Phage display methods were also used to select improved designer proteins with higher binding affinity. Computationally-generated variants had increased binding affinity to the target compared to the wild type parent designer protein. A phage variant had increased binding affinity to the target compared to the computationally-generated parent. Designer proteins were computationally docked to the target protein such that their positioning would prevent the target from association with its substrate. Therefore, designer proteins were tested for their inhibitory properties by applying them to a tyrosyl-DNA phosphodiesterase catalytic activity assay. Inhibition was not observed. However, tyrosyl-DNA phosphodiesterase processes the in vitro substrate utilized in a diffusion-limited manner, which renders any findings herein inconclusive. This project was a test of computer-assisted protein design methods and allowed for a comparison of the relative merits of rational and combinatorial protein design techniques. The methods described in this work are intended as a first round of rational and combinatorial design. Designed protein variants with improved binding properties can be used as input to a second round of computational design. Methods can be refined and repeated in an iterative process, each iteration producing a protein variant with improved binding characteristics.

Computational Techniques For Modeling Protein Ligand Interactions And Their Application To Serine Proteases And Asparaginyl Trna Synthetase

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Author : Paul C. Sanschagrin
language : en
Publisher:
Release Date : 2001

Computational Techniques For Modeling Protein Ligand Interactions And Their Application To Serine Proteases And Asparaginyl Trna Synthetase written by Paul C. Sanschagrin and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001 with Ligands (Biochemistry) categories.

Drug Candidate Discovery By High Throughput Virtual Screening Of Protein Binding Sites

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Author : Matthew Darold Evans
language : en
Publisher:
Release Date : 2006

Drug Candidate Discovery By High Throughput Virtual Screening Of Protein Binding Sites written by Matthew Darold Evans and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006 with categories.