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Quantum crystallography, a developing area of computational chemistry extending to macromolecules

L. Huang, L. Massa, J. Karle
2001 IBM Journal of Research and Development  
Quantum crystallography, a developing area of computational chemistry extending to macromolecules We describe the concept of quantum crystallography (QCr) and present examples of its potential as a technique  ...  for facilitating computational chemistry, particularly, applications of quantum mechanics.  ...  A role for quantum crystallography It would be of interest to examine glutamine 11 and the area around it with the tools of QCr.  ... 
doi:10.1147/rd.453.0409 fatcat:ad7vygeaezbvfb7ssuznzu5qia

Crystallography in Structural Chemistry

Istvan Hargittai
2014 Structural Chemistry  
This anniversary article has three functions: It marks Volume 25 of our journal; it honors 2014, the International Year of Crystallography; and it celebrates the centennial from the birth of a great crystallographer  ...  Acknowledgments At this point of the publication of the 25th volume of our journal, I am grateful for a most fruitful and pleasant cooperation in all matters of editing this journal to my friend, Editor  ...  Muthulakshmi and her associates; to the members of our Editorial Board; to our reviewers; and most significantly, to the authors and the users of our journal, worldwide.  ... 
doi:10.1007/s11224-014-0479-2 fatcat:o6wndrjojrathhyf6qa5bhfnmq

Author index for papers in Volume 45

2001 IBM Journal of Research and Development  
., A. Curioni, and T. Mordasini 397 DFT-based molecular dynamics as a new tool for computational biology: First applications and perspective Andreoni, W.  ...  Karle 409 Quantum crystallography, a developing area of computational chemistry extending to macromolecules Huang, W.-S. 639 see Medeiros, D. R. Hunter, S. W. 311 see Castelli, V.  ...  Mascaro 11 Organic thin-film transistors: A review of recent advances Dissolution behavior of chemically amplified resist polymers for 248-, 193-, and 157-nm lithography Gao, Y. 455 see Floratos, A  ... 
doi:10.1147/rd.456.0857 fatcat:sxjtby5j3jh27afpgwn5e4wyw4

Contributions of charge-density research to medicinal chemistry

Birger Dittrich, Chérif F. Matta
2014 IUCrJ  
Therefore combining both of these complementary branches of X-ray crystallography is recommended, and examples are given where such a combination already proved useful.  ...  Selected new developments in theoretical charge-density studies are discussed with emphasis on its symbiotic relation to crystallography.  ...  Lecomte for inviting them to organize a symposium on the role of electron density in medicinal chemistry during the 23rd Congress and General Assembly of the International Union of Crystallography in Montreal  ... 
doi:10.1107/s2052252514018867 pmid:25485126 pmcid:PMC4224464 fatcat:ixzfl3y4xjebhcujrjxznmds5u

Highlights of (bio-)chemical tools and visualization software for computational science

David Dubbeldam, Jocelyne Vreede, Thijs JH Vlugt, Sofia Calero
2019 Current Opinion in Chemical Engineering  
Computational chemistry uses computer simulation to assist in solving chemical problems.  ...  In this review, we describe and highlight tools and visualization packages that are commonly used in the field of (bio-)chemistry and material science.  ...  TJHV acknowledges NWO-CW for a VICI grant.  ... 
doi:10.1016/j.coche.2019.02.001 fatcat:lntih5hdgjcsxpizloatezhg5a

Quantum crystallography

Simon Grabowsky, Alessandro Genoni, Hans-Beat Bürgi
2017 Chemical Science  
Quantum crystallography combines quantum chemistry and experimental diffraction or scattering to provide both enhanced wavefunctions and charge densities.  ...  His group's major interests lie in the principles of chemical bonding in inorganic molecular chemistry related to method development in physical chemistry.  ...  Introduction Quantum chemistry methods and crystal structure determination are highly developed research tools, indispensable in today's organic, inorganic and physical chemistry.  ... 
doi:10.1039/c6sc05504d pmid:28878872 pmcid:PMC5576428 fatcat:lha62pvryvfj5hvlpnjsfulrfe

Quantum Crystallography: Current Developments and Future Perspectives

Alessandro Genoni, Lukas Bučinský, Nicolas Claiser, Julia Contreras-García, Birger Dittrich, Paulina M. Dominiak, Enrique Espinosa, Carlo Gatti, Paolo Giannozzi, Jean-Michel Gillet, Dylan Jayatilaka, Piero Macchi (+10 others)
2018 Chemistry - A European Journal  
Due to the increasing computational power and the continuing development of sophisticated methods and software, wavefunctions can provide profound insights into electronic distributions and are becoming  ...  This is at the heart of the original definition of quantum crystallography (QCr) given by Massa, Karle and Huang, which encompasses methods where the information resulting from traditional quantum chemistry  ...  On the contrary, quantum chemistry and quantum biology, although lacking of a formal definition, are often perceived only as theoretical disciplines that provide answers by performing computer calculations  ... 
doi:10.1002/chem.201705952 pmid:29488652 fatcat:pops67xxozdh3bojn5wk42ldx4

Teaching molecular biophysics at the graduate level

Norma Allewell, Victor Bloomfield
1992 Biophysical Journal  
of Computational Chemistry, Journal of Magnetic Resonance, or Macromolecules.  ...  To achieve such advances requires deep, fundamental training in statistical mechanics, spin quantum mechanics, and similar areas.  ... 
doi:10.1016/s0006-3495(92)81726-5 pmid:19431861 pmcid:PMC1261453 fatcat:gq7ubhtptzdytmc2266x3slidq

Welcome to this second edition of the JoCB Bulletin containing items of information for the Chemical Biology Community

2009 Journal of chemical biology  
The congress will cover all topics of crystallography, including Biological and Macromolecular Crystallography, Materials and Minerals, Chemical Crystallography, Experimental and Computational Techniques  ...  The range of subject areas included in the conferences below reflects the wider range of specialisms of the extended editorial board as well as the expanding interest in this field of study.  ... 
doi:10.1007/s12154-009-0015-9 pmid:19568792 pmcid:PMC2682353 fatcat:dis7uinjfbfa5lm2rq6rk46mji

Beyond ∇2ρb: chemical bond analysis using the local form of the source function

C. Gatti, L. Bertini, F. Cargnoni
2005 Acta Crystallographica Section A Foundations of Crystallography  
High-pressure experiments performed with -crystallins have shown a partially reversible change in size from 2 to 3kb at room temperature, and this effect was enhanced by the combination of temperature  ...  The Cterminal domain of belongs to the ubiquitous superfamily of sHSPs (small heat shock proteins): upon stress, they are able to incorporate the non-native proteins to prevent their aggregation.  ...  scaling, ab inito quality macromolecular quantum chemistry computational methods, applied to various proteins [5] [6] [7] .  ... 
doi:10.1107/s0108767305098004 fatcat:bo5fszj22feonbnwosrwgbnkmq


William C. Swope, James M. Coffin, Barry Robson
2001 IBM Journal of Research and Development  
The use of X-ray techniques to generate electron densities for the computation of molecular properties of large molecules is described in "Quantum crystallography, a developing area of computational chemistry  ...  extending to macromolecules" by Huang et al.  ... 
doi:10.1147/rd.453.0363 fatcat:n7br54izenaulcaklwjasltlfu

Frontmatter [chapter]

2007 Reviews in computational chemistry  
Originally ptiblished as ISBN 0-89573-754-X No part ofthis publication may be reproduced, stored in a retrieval systeni, or transmitted iii any form or by any means, electronic, inechanical, photocopying  ...  The goal of the series is to provide timely and definitive accounts of computational advances in chemistry, as well as related areas of biochemistry, biophysics, X-ray crystallography, molecular biology  ...  Because of the large number of publications, workshops, and symposia on the topic of computational chemistry, there exists a need for a resource to keep track of progress in this diverse area.  ... 
doi:10.1002/9780470125786.fmatter fatcat:h7by4l3udraa5nnepmdsfl5iba

Eppur Si Muove! The 2013 Nobel Prize in Chemistry

Jeremy C. Smith, Benoît Roux
2013 Structure  
The 2013 Nobel Prize in Chemistry has been awarded to Martin Karplus, Michael Levitt, and Arieh Warshel for their work on developing computational methods to study complex chemical systems.  ...  Also progressing was the field of the previous chemistry ''theory'' Nobel prize, awarded in 1998, of quantum chemistry.  ... 
doi:10.1016/j.str.2013.11.005 pmid:24315458 fatcat:5ebzacduezc5tkoh3tgeysu4wu

Non-Covalent Interactions in Organic, Organometallic, and Inorganic Supramolecular Systems Relevant for Medicine, Materials Science, and Catalysis

Alexander S. Novikov
2022 Crystals  
This research is interdisciplinary in nature and lies at the intersection of computer modeling with such natural science disciplines as chemistry, physics, crystallography, biology, and medicine, as well  ...  The structure, fundamental properties, and reactivity of chemical systems at various hierarchical levels of organization of matter is the paradigm of chemistry.  ...  observations and computer simulation results using the latest advances in quantum and computational chemistry.  ... 
doi:10.3390/cryst12020246 fatcat:7usy64kgtrauxh7cagzalblxwq

Muttaiya Sundaralingam (1931-2004): A Pioneering Stereochemist and Crystallographer of Nucleic Acids

Eric Westhof
2005 Structure  
He was also a major player in the development of the crystallography of nucleic acids from single bases to large macromolecules.  ...  The rigid nucleotide could be applied, thanks to the introduction of digital concept was much disputed and attracted a series of computing to crystallography.  ... 
doi:10.1016/j.str.2005.02.009 fatcat:ifdlfkiqkjdlvbdqjsgnemoj3i
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