A Concise Guide to CHARMM and the Analysis of Protein Structure and Function
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MODELLER 10.1 Manual
MODELLER A Program for Protein Structure Modeling Release 10.1, r12156 Andrej Saliˇ with help from Ben Webb, M.S. Madhusudhan, Min-Yi Shen, Guangqiang Dong, Marc A. Martı-Renom, Narayanan Eswar, Frank Alber, Maya Topf, Baldomero Oliva, Andr´as Fiser, Roberto S´anchez, Bozidar Yerkovich, Azat Badretdinov, Francisco Melo, John P. Overington, and Eric Feyfant email: modeller-care AT salilab.org URL https://salilab.org/modeller/ 2021/03/12 ii Contents Copyright notice xxi Acknowledgments xxv 1 Introduction 1 1.1 What is Modeller?............................................. 1 1.2 Modeller bibliography....................................... .... 2 1.3 Obtainingandinstallingtheprogram. .................... 3 1.4 Bugreports...................................... ............ 4 1.5 Method for comparative protein structure modeling by Modeller ................... 5 1.6 Using Modeller forcomparativemodeling. ... 8 1.6.1 Preparinginputfiles . ............. 8 1.6.2 Running Modeller ......................................... 9 2 Automated comparative modeling with AutoModel 11 2.1 Simpleusage ..................................... ............ 11 2.2 Moreadvancedusage............................... .............. 12 2.2.1 Including water molecules, HETATM residues, and hydrogenatoms .............. 12 2.2.2 Changing the default optimization and refinement protocol ................... 14 2.2.3 Getting a very fast and approximate model . ................. 14 2.2.4 Building a model from multiple templates . .................. 15 2.2.5 Buildinganallhydrogenmodel -
Gpsbabel Documentation Gpsbabel Documentation Table of Contents
GPSBabel Documentation GPSBabel Documentation Table of Contents Introduction to GPSBabel ................................................................................................... xx The Problem: Too many incompatible GPS file formats ................................................... xx The Solution ............................................................................................................ xx 1. Getting or Building GPSBabel .......................................................................................... 1 Downloading - the easy way. ....................................................................................... 1 Building from source. .................................................................................................. 1 2. Usage ........................................................................................................................... 3 Invocation ................................................................................................................. 3 Suboptions ................................................................................................................ 4 Advanced Usage ........................................................................................................ 4 Route and Track Modes .............................................................................................. 5 Working with predefined options .................................................................................. 6 Realtime tracking ...................................................................................................... -
Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development
processes Review Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development Outi M. H. Salo-Ahen 1,2,* , Ida Alanko 1,2, Rajendra Bhadane 1,2 , Alexandre M. J. J. Bonvin 3,* , Rodrigo Vargas Honorato 3, Shakhawath Hossain 4 , André H. Juffer 5 , Aleksei Kabedev 4, Maija Lahtela-Kakkonen 6, Anders Støttrup Larsen 7, Eveline Lescrinier 8 , Parthiban Marimuthu 1,2 , Muhammad Usman Mirza 8 , Ghulam Mustafa 9, Ariane Nunes-Alves 10,11,* , Tatu Pantsar 6,12, Atefeh Saadabadi 1,2 , Kalaimathy Singaravelu 13 and Michiel Vanmeert 8 1 Pharmaceutical Sciences Laboratory (Pharmacy), Åbo Akademi University, Tykistökatu 6 A, Biocity, FI-20520 Turku, Finland; ida.alanko@abo.fi (I.A.); rajendra.bhadane@abo.fi (R.B.); parthiban.marimuthu@abo.fi (P.M.); atefeh.saadabadi@abo.fi (A.S.) 2 Structural Bioinformatics Laboratory (Biochemistry), Åbo Akademi University, Tykistökatu 6 A, Biocity, FI-20520 Turku, Finland 3 Faculty of Science-Chemistry, Bijvoet Center for Biomolecular Research, Utrecht University, 3584 CH Utrecht, The Netherlands; [email protected] 4 Swedish Drug Delivery Forum (SDDF), Department of Pharmacy, Uppsala Biomedical Center, Uppsala University, 751 23 Uppsala, Sweden; [email protected] (S.H.); [email protected] (A.K.) 5 Biocenter Oulu & Faculty of Biochemistry and Molecular Medicine, University of Oulu, Aapistie 7 A, FI-90014 Oulu, Finland; andre.juffer@oulu.fi 6 School of Pharmacy, University of Eastern Finland, FI-70210 Kuopio, Finland; maija.lahtela-kakkonen@uef.fi (M.L.-K.); tatu.pantsar@uef.fi -
Cygwin User's Guide
Cygwin User’s Guide Cygwin User’s Guide ii Copyright © Cygwin authors Permission is granted to make and distribute verbatim copies of this documentation provided the copyright notice and this per- mission notice are preserved on all copies. Permission is granted to copy and distribute modified versions of this documentation under the conditions for verbatim copying, provided that the entire resulting derived work is distributed under the terms of a permission notice identical to this one. Permission is granted to copy and distribute translations of this documentation into another language, under the above conditions for modified versions, except that this permission notice may be stated in a translation approved by the Free Software Foundation. Cygwin User’s Guide iii Contents 1 Cygwin Overview 1 1.1 What is it? . .1 1.2 Quick Start Guide for those more experienced with Windows . .1 1.3 Quick Start Guide for those more experienced with UNIX . .1 1.4 Are the Cygwin tools free software? . .2 1.5 A brief history of the Cygwin project . .2 1.6 Highlights of Cygwin Functionality . .3 1.6.1 Introduction . .3 1.6.2 Permissions and Security . .3 1.6.3 File Access . .3 1.6.4 Text Mode vs. Binary Mode . .4 1.6.5 ANSI C Library . .4 1.6.6 Process Creation . .5 1.6.6.1 Problems with process creation . .5 1.6.7 Signals . .6 1.6.8 Sockets . .6 1.6.9 Select . .7 1.7 What’s new and what changed in Cygwin . .7 1.7.1 What’s new and what changed in 3.2 . -
The Focus - Issue 36
Contents The Focus - Issue 36 A Publication for ANSYS Users Contents Feature Articles ● Linux & ANSYS: Lessons Learned ● Backup Tool ● Design Modeler FAQ On the Web ● APDL Customization course notes now available for purchase ● ANSYS and MathCAD ● ANSYS Acquires Century Dynamics Resources ● PADT Support: How can we help? ● Upcoming Training at PADT ● About The Focus ❍ The Focus Library ❍ Contributor Information ❍ Subscribe / Unsubscribe ❍ Legal Disclaimer http://www.padtinc.com/epubs/focus/common/contents.asp [3/28/2005 9:06:12 AM] Linux & ANSYS: Lessons Learned The Focus - Issue 36 A Publication for ANSYS Users Linux & ANSYS: Lessons Learned by Eric Miller, PADT Every couple of years, the computing picture for analysts gets turned upside down. For a long time now the industry has been moving from Unix workstations to Windows/Intel desktop machines. The wintel price/performance has been fantastic, the IT guys are happier, and all of that productivity software that you spend so much time with runs in the same spot. We have been happy with a stable and known environment. However, accepting the fact that unless you work for a big company that can buy some Unix servers, you just don’t have an easy way to get some extra horsepower other then getting a new box. Then along comes this Finnish guy that may or may not have been named after Lucy’s little brother. With not much of a life and a very large brain, he popped out the majority of a complete and free version of Unix that anyone can use, breaking the stranglehold of (expensive) proprietary Unix OS’s that ran on (expensive) proprietary hardware. -
Parameterizing a Novel Residue
University of Illinois at Urbana-Champaign Luthey-Schulten Group, Department of Chemistry Theoretical and Computational Biophysics Group Computational Biophysics Workshop Parameterizing a Novel Residue Rommie Amaro Brijeet Dhaliwal Zaida Luthey-Schulten Current Editors: Christopher Mayne Po-Chao Wen February 2012 CONTENTS 2 Contents 1 Biological Background and Chemical Mechanism 4 2 HisH System Setup 7 3 Testing out your new residue 9 4 The CHARMM Force Field 12 5 Developing Topology and Parameter Files 13 5.1 An Introduction to a CHARMM Topology File . 13 5.2 An Introduction to a CHARMM Parameter File . 16 5.3 Assigning Initial Values for Unknown Parameters . 18 5.4 A Closer Look at Dihedral Parameters . 18 6 Parameter generation using SPARTAN (Optional) 20 7 Minimization with new parameters 32 CONTENTS 3 Introduction Molecular dynamics (MD) simulations are a powerful scientific tool used to study a wide variety of systems in atomic detail. From a standard protein simulation, to the use of steered molecular dynamics (SMD), to modelling DNA-protein interactions, there are many useful applications. With the advent of massively parallel simulation programs such as NAMD2, the limits of computational anal- ysis are being pushed even further. Inevitably there comes a time in any molecular modelling scientist’s career when the need to simulate an entirely new molecule or ligand arises. The tech- nique of determining new force field parameters to describe these novel system components therefore becomes an invaluable skill. Determining the correct sys- tem parameters to use in conjunction with the chosen force field is only one important aspect of the process. -
CONNX Installation Guide Version 11.5
CONNX Installation Guide Version 11.5 Table Of Contents Preface .......................................................................................................................................................... 1 About the Installation Guide .......................................................................................................................... 1 Database Terminology .................................................................................................................................. 2 Installation Overview ..................................................................................................................................... 3 CONNX Installation Checklist ....................................................................................................................... 4 Upgrade Installation Checklist ...................................................................................................................... 5 Displaying Your CONNX Version .................................................................................................................. 6 To display the CONNX version and build numbers ............................................................................... 6 How CONNX Works ...................................................................................................................................... 7 Related Topics ...................................................................................................................................... -
Development and Application of a Computational Platform for Complex Molecular Design Jaime Rodríguez-Guerra Pedregal
ADVERTIMENT. Lʼaccés als continguts dʼaquesta tesi queda condicionat a lʼacceptació de les condicions dʼús establertes per la següent llicència Creative Commons: http://cat.creativecommons.org/?page_id=184 ADVERTENCIA. El acceso a los contenidos de esta tesis queda condicionado a la aceptación de las condiciones de uso establecidas por la siguiente licencia Creative Commons: http://es.creativecommons.org/blog/licencias/ WARNING. The access to the contents of this doctoral thesis it is limited to the acceptance of the use conditions set by the following Creative Commons license: https://creativecommons.org/licenses/?lang=en Development and Application of a Computational Platform for Complex Molecular Design a dissertation submitted by Jaime Rodríguez-Guerra Pedregal & directed by Prof. Dr. Jean-Didier Maréchal in fulfillment of the requirements for the degree of Doctor of Biotechnology Tutor: Prof. Dr. Jordi Joan Cairó Badillo Department of Chemical, Biological and Environmental Engineering Universitat Autònoma de Barcelona July 2018 Development and Application of a Computational Platform for Complex Molecular Design a dissertation submitted by & recommended for acceptance by advisor Jaime Rodríguez-Guerra Pedregal Prof. Dr. Jean-Didier Maréchal Tutor: Prof. Dr. Jordi Joan Cairó Badillo Department of Chemical, Biological and Environmental Engineering Universitat Autònoma de Barcelona July 2018 ©2018 – Jaime Rodríguez-Guerra Pedregal Licensed as Creative Commons BY-NC-ND Attribution-NonCommercial-NoDerivs In the beginning, there was nothing. And God said «Let there be light». And there was light. There was still nothing, but you could see it a lot better. —WoodyAllen. Development and Application of a Computational Platform for Complex Molecular Design by Jaime Rodríguez-Guerra Pedregal Abstract In this dissertation, a series of novel computational modeling tools is reported. -
Prismatic Vision : a Phenomenological Exploration of Creativity
INFORMATION TO USERS This manuscript has been reproduced from the microfilm master. UMI films the text directly from the original or copy submitted. Thus, some thesis and dissertation copies are in typewriter face, while others may be from any type of computer printer. The quality of this reproduction is dependent upon the quality of the copy submitted. Broken or indistinct print, colored or poor quality illustrations and photographs, print bleedthrough, substandard margins, and improper alignment can adversely affect reproduction. In the unlikely event that the author did not send UMI a complete manuscript and there are missing pages, these will be noted. Also, if unauthorized copyright material had to be removed, a note will indicate the deletion. Oversize materials (e.g., maps, drawings, charts) are reproduced by sectioning the original, beginning at the upper left-hand corner and continuing from left to right in equal sections with small overlaps. Each original is also photographed in one exposure and is included in reduced form at the back of the book. Photographs included in the original manuscript have been reproduced xerographically in this copy. Higher quality 6" x 9" black and white photographic prints are available for any photographs or illustrations appearing in this copy for an additional charge. Contact UMI directly to order. University Microfilms International A Bell & Howell Information Company 300 North Zeeb Road. Ann Arbor, Ml 48106-1346 USA 313/761-4700 800/521-0600 Order Number 9303938 Prismatic vision: A phenomenological exploration of creativity Hotz, Helen Nita, Ed.D. The University of North Carolina at Greensboro, 1992 Copyright ©1992 by Hotz, Helen Nita. -
Williams, Justin A. (2010) Musical Borrowing in Hip-Hop Music: Theoretical Frameworks and Case Studies
Williams, Justin A. (2010) Musical borrowing in hip-hop music: theoretical frameworks and case studies. PhD thesis, University of Nottingham. Access from the University of Nottingham repository: http://eprints.nottingham.ac.uk/11081/1/JustinWilliams_PhDfinal.pdf Copyright and reuse: The Nottingham ePrints service makes this work by researchers of the University of Nottingham available open access under the following conditions. · Copyright and all moral rights to the version of the paper presented here belong to the individual author(s) and/or other copyright owners. · To the extent reasonable and practicable the material made available in Nottingham ePrints has been checked for eligibility before being made available. · Copies of full items can be used for personal research or study, educational, or not- for-profit purposes without prior permission or charge provided that the authors, title and full bibliographic details are credited, a hyperlink and/or URL is given for the original metadata page and the content is not changed in any way. · Quotations or similar reproductions must be sufficiently acknowledged. Please see our full end user licence at: http://eprints.nottingham.ac.uk/end_user_agreement.pdf A note on versions: The version presented here may differ from the published version or from the version of record. If you wish to cite this item you are advised to consult the publisher’s version. Please see the repository url above for details on accessing the published version and note that access may require a subscription. For more information, please contact [email protected] MUSICAL BORROWING IN HIP-HOP MUSIC: THEORETICAL FRAMEWORKS AND CASE STUDIES Justin A. -
Cygwin User's Guide
Cygwin User’s Guide i Cygwin User’s Guide Cygwin User’s Guide ii Copyright © 1998, 1999, 2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008, 2009, 2010, 2011, 2012 Red Hat, Inc. Permission is granted to make and distribute verbatim copies of this documentation provided the copyright notice and this per- mission notice are preserved on all copies. Permission is granted to copy and distribute modified versions of this documentation under the conditions for verbatim copying, provided that the entire resulting derived work is distributed under the terms of a permission notice identical to this one. Permission is granted to copy and distribute translations of this documentation into another language, under the above conditions for modified versions, except that this permission notice may be stated in a translation approved by the Free Software Foundation. Cygwin User’s Guide iii Contents 1 Cygwin Overview 1 1.1 What is it? . .1 1.2 Quick Start Guide for those more experienced with Windows . .1 1.3 Quick Start Guide for those more experienced with UNIX . .1 1.4 Are the Cygwin tools free software? . .2 1.5 A brief history of the Cygwin project . .2 1.6 Highlights of Cygwin Functionality . .3 1.6.1 Introduction . .3 1.6.2 Permissions and Security . .3 1.6.3 File Access . .3 1.6.4 Text Mode vs. Binary Mode . .4 1.6.5 ANSI C Library . .5 1.6.6 Process Creation . .5 1.6.6.1 Problems with process creation . .5 1.6.7 Signals . .6 1.6.8 Sockets . .6 1.6.9 Select . -
Computational Chemistry (F14CCH)
Computational Chemistry (F14CCH) Connecting to Remote Machines Using CCP1GUI CONDOR is a queuing system that can be accessed from the Linux Left Mouse Button: Turn machines of the theoretical research groups and distributes the Hold right + up or down: Zoom submitted jobs to free compute nodes. Since the machines are protected Hold wheel + move: Move by firewalls you have to connect to a specific node, Porthos, on which you were given an account. Click Atom => Select Fragment => Add Assign all elements, also the hydrogens, before creating the GAMESS Use PuTTY to connect to remote machines, porthos in this case. Open input file (click on “All X => H” in the tool panel). If you cannot see one of putty.exe, enter the hostname as porthos.chem.nott.ac.uk. The login the windows of CCP1GUI, it might be hiding outside the desktop area. is your university username and the default password is Right click on the taskbar icon => Move => hold cursor keys to the left ChangeMeSoon. When you first log in on CONDOR you must change until the window appears. your password using kpasswd! It must be strong, including mixed case letters and numbers. Creating a GAMESS Input File / Running a Local Job Compute => GAMESS-UK Copying Files from/to Porthos To exchange files with porthos in order to submit files to CONDOR for Molecule: Options => Title calculation or copy results back, you first have to copy them from the Task => select requested task Windows machine to porthos via the SSHClient. It cannot be installed in Theory: Select SCF Method (and post SCF Method, if required) the CAL but can be accessed at NAL => Accessing the Internet => Optimisation: Runtype => Opt.