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Density Functional Theory
Density Functional Approach Francesco Sottile Ecole Polytechnique, Palaiseau - France European Theoretical Spectroscopy Facility (ETSF) 22 October 2010 Density Functional Theory 1. Any observable of a quantum system can be obtained from the density of the system alone. < O >= O[n] Hohenberg, P. and W. Kohn, 1964, Phys. Rev. 136, B864 Density Functional Theory 1. Any observable of a quantum system can be obtained from the density of the system alone. < O >= O[n] 2. The density of an interacting-particles system can be calculated as the density of an auxiliary system of non-interacting particles. Hohenberg, P. and W. Kohn, 1964, Phys. Rev. 136, B864 Kohn, W. and L. Sham, 1965, Phys. Rev. 140, A1133 Density Functional ... Why ? Basic ideas of DFT Importance of the density Example: atom of Nitrogen (7 electron) 1. Any observable of a quantum Ψ(r1; ::; r7) 21 coordinates system can be obtained from 10 entries/coordinate ) 1021 entries the density of the system alone. 8 bytes/entry ) 8 · 1021 bytes 4:7 × 109 bytes/DVD ) 2 × 1012 DVDs 2. The density of an interacting-particles system can be calculated as the density of an auxiliary system of non-interacting particles. Density Functional ... Why ? Density Functional ... Why ? Density Functional ... Why ? Basic ideas of DFT Importance of the density Example: atom of Oxygen (8 electron) 1. Any (ground-state) observable Ψ(r1; ::; r8) 24 coordinates of a quantum system can be 24 obtained from the density of the 10 entries/coordinate ) 10 entries 8 bytes/entry ) 8 · 1024 bytes system alone. 5 · 109 bytes/DVD ) 1015 DVDs 2. -
Robust Determination of the Chemical Potential in the Pole
Robust determination of the chemical potential in the pole expansion and selected inversion method for solving Kohn-Sham density functional theory Weile Jia, and Lin Lin Citation: The Journal of Chemical Physics 147, 144107 (2017); doi: 10.1063/1.5000255 View online: http://dx.doi.org/10.1063/1.5000255 View Table of Contents: http://aip.scitation.org/toc/jcp/147/14 Published by the American Institute of Physics THE JOURNAL OF CHEMICAL PHYSICS 147, 144107 (2017) Robust determination of the chemical potential in the pole expansion and selected inversion method for solving Kohn-Sham density functional theory Weile Jia1,a) and Lin Lin1,2,b) 1Department of Mathematics, University of California, Berkeley, California 94720, USA 2Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA (Received 14 August 2017; accepted 24 September 2017; published online 11 October 2017) Fermi operator expansion (FOE) methods are powerful alternatives to diagonalization type methods for solving Kohn-Sham density functional theory (KSDFT). One example is the pole expansion and selected inversion (PEXSI) method, which approximates the Fermi operator by rational matrix functions and reduces the computational complexity to at most quadratic scaling for solving KSDFT. Unlike diagonalization type methods, the chemical potential often cannot be directly read off from the result of a single step of evaluation of the Fermi operator. Hence multiple evaluations are needed to be sequentially performed to compute the chemical potential to ensure the correct number of electrons within a given tolerance. This hinders the performance of FOE methods in practice. In this paper, we develop an efficient and robust strategy to determine the chemical potential in the context of the PEXSI method. -
Multiscale Simulation of Laser Ablation and Processing of Semiconductor Materials
University of Central Florida STARS Electronic Theses and Dissertations, 2004-2019 2012 Multiscale Simulation Of Laser Ablation And Processing Of Semiconductor Materials Lalit Shokeen University of Central Florida Part of the Materials Science and Engineering Commons Find similar works at: https://stars.library.ucf.edu/etd University of Central Florida Libraries http://library.ucf.edu This Doctoral Dissertation (Open Access) is brought to you for free and open access by STARS. It has been accepted for inclusion in Electronic Theses and Dissertations, 2004-2019 by an authorized administrator of STARS. For more information, please contact [email protected]. STARS Citation Shokeen, Lalit, "Multiscale Simulation Of Laser Ablation And Processing Of Semiconductor Materials" (2012). Electronic Theses and Dissertations, 2004-2019. 2420. https://stars.library.ucf.edu/etd/2420 MULTISCALE SIMULATION OF LASER PROCESSING AND ABLATION OF SEMICONDUCTOR MATERIALS by LALIT SHOKEEN Bachelor of Science (B.Sc. Physics), University of Delhi, India, 2006 Masters of Science (M.Sc. Physics), University of Delhi, India, 2008 Master of Science (M.S. Materials Engg.), University of Central Florida, USA, 2009 A dissertation submitted in partial fulfillment of the requirements for the degree of Doctor of Philosophy in the Department of Mechanical, Materials and Aerospace Engineering in the College of Engineering and Computer Science at the University of Central Florida Orlando, Florida, USA Fall Term 2012 Major Professor: Patrick Schelling © 2012 Lalit Shokeen ii ABSTRACT We present a model of laser-solid interactions in silicon based on an empirical potential developed under conditions of strong electronic excitations. The parameters of the interatomic potential depends on the temperature of the electronic subsystem Te, which is directly related to the density of the electron-hole pairs and hence the number of broken bonds. -
Open Babel Documentation Release 2.3.1
Open Babel Documentation Release 2.3.1 Geoffrey R Hutchison Chris Morley Craig James Chris Swain Hans De Winter Tim Vandermeersch Noel M O’Boyle (Ed.) December 05, 2011 Contents 1 Introduction 3 1.1 Goals of the Open Babel project ..................................... 3 1.2 Frequently Asked Questions ....................................... 4 1.3 Thanks .................................................. 7 2 Install Open Babel 9 2.1 Install a binary package ......................................... 9 2.2 Compiling Open Babel .......................................... 9 3 obabel and babel - Convert, Filter and Manipulate Chemical Data 17 3.1 Synopsis ................................................. 17 3.2 Options .................................................. 17 3.3 Examples ................................................. 19 3.4 Differences between babel and obabel .................................. 21 3.5 Format Options .............................................. 22 3.6 Append property values to the title .................................... 22 3.7 Filtering molecules from a multimolecule file .............................. 22 3.8 Substructure and similarity searching .................................. 25 3.9 Sorting molecules ............................................ 25 3.10 Remove duplicate molecules ....................................... 25 3.11 Aliases for chemical groups ....................................... 26 4 The Open Babel GUI 29 4.1 Basic operation .............................................. 29 4.2 Options ................................................. -
Aqueous Pka Prediction for Tautomerizable Compounds Using Equilibrium Bond Lengths
ARTICLE https://doi.org/10.1038/s42004-020-0264-7 OPEN Aqueous pKa prediction for tautomerizable compounds using equilibrium bond lengths Beth A. Caine1,2, Maddalena Bronzato3, Torquil Fraser3, Nathan Kidley3, Christophe Dardonville 4 & ✉ Paul L.A. Popelier 1,2 1234567890():,; The accurate prediction of aqueous pKa values for tautomerizable compounds is a formidable task, even for the most established in silico tools. Empirical approaches often fall short due to a lack of pre-existing knowledge of dominant tautomeric forms. In a rigorous first-principles approach, calculations for low-energy tautomers must be performed in protonated and deprotonated forms, often both in gas and solvent phases, thus representing a significant computational task. Here we report an alternative approach, predicting pKa values for her- bicide/therapeutic derivatives of 1,3-cyclohexanedione and 1,3-cyclopentanedione to within just 0.24 units. A model, using a single ab initio bond length from one protonation state, is as accurate as other more complex regression approaches using more input features, and outperforms the program Marvin. Our approach can be used for other tautomerizable spe- cies, to predict trends across congeneric series and to correct experimental pKa values. 1 Department of Chemistry, University of Manchester, Manchester, UK. 2 Manchester Institute of Biotechnology (MIB), 131 Princess Street, Manchester, UK. 3 Syngenta AG, Jealott’s Hill, Warfield, Bracknell RG42 6E7, UK. 4 Instituto de Química Médica, IQM–CSIC, C/Juan de la Cierva 3, Madrid 28006, Spain. ✉ email: [email protected] COMMUNICATIONS CHEMISTRY | (2020) 3:21 | https://doi.org/10.1038/s42004-020-0264-7 | www.nature.com/commschem 1 ARTICLE COMMUNICATIONS CHEMISTRY | https://doi.org/10.1038/s42004-020-0264-7 pproximately 21% of the compounds that make up (http://vcclab.org), Marvin (http://www.chemaxon.com) and pharmaceutical databases are said to exist in two or more Pallas (www.compudrug.com)) on 248 compounds of the Gold A 1 12 tautomeric forms . -
Structural Insight Into Pichia Pastoris Fatty Acid Synthase Joseph S
www.nature.com/scientificreports OPEN Structural insight into Pichia pastoris fatty acid synthase Joseph S. Snowden, Jehad Alzahrani, Lee Sherry, Martin Stacey, David J. Rowlands, Neil A. Ranson* & Nicola J. Stonehouse* Type I fatty acid synthases (FASs) are critical metabolic enzymes which are common targets for bioengineering in the production of biofuels and other products. Serendipitously, we identifed FAS as a contaminant in a cryoEM dataset of virus-like particles (VLPs) purifed from P. pastoris, an important model organism and common expression system used in protein production. From these data, we determined the structure of P. pastoris FAS to 3.1 Å resolution. While the overall organisation of the complex was typical of type I FASs, we identifed several diferences in both structural and enzymatic domains through comparison with the prototypical yeast FAS from S. cerevisiae. Using focussed classifcation, we were also able to resolve and model the mobile acyl-carrier protein (ACP) domain, which is key for function. Ultimately, the structure reported here will be a useful resource for further eforts to engineer yeast FAS for synthesis of alternate products. Fatty acid synthases (FASs) are critical metabolic enzymes for the endogenous biosynthesis of fatty acids in a diverse range of organisms. Trough iterative cycles of chain elongation, FASs catalyse the synthesis of long-chain fatty acids that can produce raw materials for membrane bilayer synthesis, lipid anchors of peripheral membrane proteins, metabolic energy stores, or precursors for various fatty acid-derived signalling compounds1. In addition to their key physiological importance, microbial FAS systems are also a common target of metabolic engineering approaches, usually with the aim of generating short chain fatty acids for an expanded repertoire of fatty acid- derived chemicals, including chemicals with key industrial signifcance such as α-olefns2–6. -
ORGANIZATION of BIOMOLECULES in a 3-DIMENSIONAL SPACE by Sameer Sajja a Thesis Submitted to the Faculty of the University Of
ORGANIZATION OF BIOMOLECULES IN A 3-DIMENSIONAL SPACE by Sameer Sajja A thesis submitted to the faculty of The University of North Carolina at Charlotte in partial fulfillment of the requirements for the degree of Master of Science in Chemistry Charlotte 2019 Approved by: ________________________________ Dr. Kirill Afonin ________________________________ Dr. Caryn Striplin ________________________________ Dr. Joanna Krueger ________________________________ Dr. Yuri Nesmelov ii ©2019 Sameer Sajja ALL RIGHTS RESERVED iii ABSTRACT SAMEER SAJJA. Organization of Biomolecules in a 3-Dimensional Space (Under the direction of DR. KIRILL A. AFONIN) The human body operates using various stimuli-responsive mechanisms, dictating biological activity via reaction to external cues. Hydrogels are networked hydrophilic polymeric materials that offer the potential to recreate aqueous environments with controlled organization of biomolecules for research purposes and potential therapeutic use. The unique, programmable structure of hydrogels exhibit similar physicochemical properties to those of living tissues while also introducing component-mediated biocompatibility. The design of stimuli-responsive biocompatible hydrogels would further allow for controllable mechanical and functional properties tuned by changes in environmental factors. This study investigates individual biomolecular components needed to potentially engineer biocompatible and stimuli-responsive hydrogels. By utilizing programmable biomolecules such as nucleic acids (DNA and RNA) and proteins -
Spoken Tutorial Project, IIT Bombay Brochure for Chemistry Department
Spoken Tutorial Project, IIT Bombay Brochure for Chemistry Department Name of FOSS Applications Employability GChemPaint GChemPaint is an editor for 2Dchem- GChemPaint is currently being developed ical structures with a multiple docu- as part of The Chemistry Development ment interface. Kit, and a Standard Widget Tool kit- based GChemPaint application is being developed, as part of Bioclipse. Jmol Jmol applet is used to explore the Jmol is a free, open source molecule viewer structure of molecules. Jmol applet is for students, educators, and researchers used to depict X-ray structures in chemistry and biochemistry. It is cross- platform, running on Windows, Mac OS X, and Linux/Unix systems. For PG Students LaTeX Document markup language and Value addition to academic Skills set. preparation system for Tex typesetting Essential for International paper presentation and scientific journals. For PG student for their project work Scilab Scientific Computation package for Value addition in technical problem numerical computations solving via use of computational methods for engineering problems, Applicable in Chemical, ECE, Electrical, Electronics, Civil, Mechanical, Mathematics etc. For PG student who are taking Physical Chemistry Avogadro Avogadro is a free and open source, Research and Development in Chemistry, advanced molecule editor and Pharmacist and University lecturers. visualizer designed for cross-platform use in computational chemistry, molecular modeling, material science, bioinformatics, etc. Spoken Tutorial Project, IIT Bombay Brochure for Commerce and Commerce IT Name of FOSS Applications / Employability LibreOffice – Writer, Calc, Writing letters, documents, creating spreadsheets, tables, Impress making presentations, desktop publishing LibreOffice – Base, Draw, Managing databases, Drawing, doing simple Mathematical Math operations For Commerce IT Students Drupal Drupal is a free and open source content management system (CMS). -
Delphi: a Comprehensive Suite for Delphi Software and Associated Resources Lin Li Clemson University
Clemson University TigerPrints Publications Physics and Astronomy 5-2012 DelPhi: A Comprehensive Suite for DelPhi Software and Associated Resources Lin Li Clemson University Chuan Li Clemson University Subhra Sarkar Clemson University Jie Zhang Clemson University Shawn Witham Clemson University See next page for additional authors Follow this and additional works at: https://tigerprints.clemson.edu/physastro_pubs Part of the Biological and Chemical Physics Commons Recommended Citation Please use publisher's recommended citation. This Article is brought to you for free and open access by the Physics and Astronomy at TigerPrints. It has been accepted for inclusion in Publications by an authorized administrator of TigerPrints. For more information, please contact [email protected]. Authors Lin Li, Chuan Li, Subhra Sarkar, Jie Zhang, Shawn Witham, Zhe Zhang, Lin Wang, Nicholas Smith, Marharyta Petukh, and Emil Alexov This article is available at TigerPrints: https://tigerprints.clemson.edu/physastro_pubs/421 Li et al. BMC Biophysics 2012, 5:9 http://www.biomedcentral.com/2046-1682/5/9 SOFTWARE Open Access DelPhi: a comprehensive suite for DelPhi software and associated resources Lin Li1, Chuan Li1, Subhra Sarkar1,2, Jie Zhang1,2, Shawn Witham1, Zhe Zhang1, Lin Wang1, Nicholas Smith1, Marharyta Petukh1 and Emil Alexov1* Abstract Background: Accurate modeling of electrostatic potential and corresponding energies becomes increasingly important for understanding properties of biological macromolecules and their complexes. However, this is not an easy task due to the irregular shape of biological entities and the presence of water and mobile ions. Results: Here we report a comprehensive suite for the well-known Poisson-Boltzmann solver, DelPhi, enriched with additional features to facilitate DelPhi usage. -
Implementation of Methods to Accurately Predict Transition Pathways and the Underlying Potential Energy Surface of Biomolecular Systems
IMPLEMENTATION OF METHODS TO ACCURATELY PREDICT TRANSITION PATHWAYS AND THE UNDERLYING POTENTIAL ENERGY SURFACE OF BIOMOLECULAR SYSTEMS By DELARAM GHOREISHI A DISSERTATION PRESENTED TO THE GRADUATE SCHOOL OF THE UNIVERSITY OF FLORIDA IN PARTIAL FULFILLMENT OF THE REQUIREMENTS FOR THE DEGREE OF DOCTOR OF PHILOSOPHY UNIVERSITY OF FLORIDA 2019 c 2019 Delaram Ghoreishi I dedicate this dissertation to my mother, my brother, and my partner. For their endless love, support, and encouragement. ACKNOWLEDGMENTS I am thankful to my advisor, Adrian Roitberg, for his guidance during my graduate studies. I am grateful for the opportunities he provided me and for allowing me to work independently. I also thank my committee members, Rodney Bartlett, Xiaoguang Zhang, and Alberto Perez, for their valuable inputs. I am grateful to the University of Florida Informatics Institue for providing financial support in 2016, allowing me to take a break from teaching and focus more on research. I like to acknowledge my group members and friends for their moral support and technical assistance. Natali di Russo helped me become familiar with Amber. I thank Pilar Buteler, Sunidhi Lenka, and Vinicius Cruzeiro for daily conversations regarding science and life. Pancham Lal Gupta was my cpptraj encyclopedia. I thank my physicist colleagues, Ankita Sarkar and Dustin Tracy, who went through the intense physics coursework with me during the first year. I thank Farhad Ramezanghorbani, Justin Smith, Kavindri Ranasinghe, and Xiang Gao for helpful discussions regarding ANI and active learning. I also thank David Cerutti from Rutgers University for his help with NEB implementation. I thank Pilar Buteler and Alvaro Gonzalez for the good times we had camping and climbing. -
Pymol Modelling Workshop
PyMOL Modelling Workshop My website: http://pldserver1.biochem.queensu.ca/~rlc/work/teaching/BCHM442/ There you will find links to download the latest educational version of PyMOL as well as a link to my “Introduction to PyMOL”, which in turn has links to other people's PyMOL tutorials. Note also the PyMOL Wiki: http://pymolwiki.org. Structure files can be found by searching the Protein Data Bank (PDB) for structure: easy to remember website http://www.pdb.org. There is also the PDBe (PDB Europe, http://www.pdbe.org) that contains the same databank of structures, but with a different web interface for searching for structures and a different set of tools for analyzing structures. What is in a PDB file? Lots of information in the “header” (the section of the file preceding the actual atomic coordinates) as well as the coordinates for the atoms. When assessing a structure, one needs to take account of the resolution and R-factor, error estimates and missing residues. There is information about the sequence that was used to determine the structure with a sequence database reference. There is also information about the biological unit. In the case of crystal structures the biological unit may need to be generated by applying crystallographic symmetry operators, although there are web sites that also try to provide that information. (e.g. http://www.ebi.ac.uk/msd-srv/pisa/). Warning: One cannot blindly trust a crystal structure to be providing you with a completely accurate picture of reality. Reading the paper that describes the structure is a good start! Outline of PyMOL usage PyMOL is a very powerful, scriptable (customizable) tool for making publication-quality figures and performing analyses on structures. -
Openstructure: a Flexible Software Framework for Computational
Vol. 26 no. 20 2010, pages 2626–2628 BIOINFORMATICS APPLICATIONS NOTE doi:10.1093/bioinformatics/btq481 Structural bioinformatics Advance access publication August 23, 2010 OpenStructure: a flexible software framework for computational structural biology Marco Biasini1,2, Valerio Mariani1,2, Jürgen Haas1,2, Stefan Scheuber1,2, Andreas D. Schenk3, Torsten Schwede1,2,∗ and Ansgar Philippsen1 1Biozentrum, Universität Basel, Basel, 2SIB Swiss Institute of Bioinformatics, Basel, Switzerland and 3Department of Cell Biology, Harvard Medical School, Boston, MA 02115, USA Associate Editor: Anna Tramontano ABSTRACT (Hinsen, 2000), Coot (Emsley et al., 2010) MolIDE (Canutescu Motivation: Developers of new methods in computational structural and Dunbrack, 2005), Modeller (Eswar et al., 2008), bioinformatics biology are often hampered in their research by incompatible algorithms libraries, e.g. BALL (Kohlbacher and Lenhof, 2000), software tools and non-standardized data formats. To address this workflow automation tools, e.g. Biskit (Grunberg et al., 2007) or problem, we have developed OpenStructure as a modular open KNIME (www.knime.org) and visualization e.g. VMD (Humphrey source platform to provide a powerful, yet flexible general working et al., 1996), PyMol (www.pymol.org), DINO (www.dino3d.org), environment for structural bioinformatics. OpenStructure consists or SwissPdbViewer (Guex et al., 2009). primarily of a set of libraries written in C++ with a cleanly designed OpenStructure is a flexible software framework tailored for application programmer interface. All functionality can be accessed computational structural biology, which combines a C++ based directly in C++ or in a Python layer, meeting both the requirements for library of commonly used functionality with a Python layer and high efficiency and ease of use.