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المؤلفون: Nigel G. J. Richards, Ashish Radadiya, Lukas Eberlein, Frank R. Beierlein, Stefan M. Kast, Timothy Clark, Steve A. Benner, Nicolaas J. R. van Eikema Hommes, Jochen Heil
المصدر: J Chem Theory Comput
مصطلحات موضوعية: Models, Molecular, 010304 chemical physics, Chemistry, Hydrogen bond, Entropy, Isoguanine, Solvation, Hydrogen Bonding, DNA, 01 natural sciences, Tautomer, Article, Computer Science Applications, Nucleobase, chemistry.chemical_compound, Pyrimidines, Purines, Computational chemistry, Pairing, 0103 physical sciences, Cluster (physics), Molecule, Computer Simulation, Physical and Theoretical Chemistry
وصف الملف: application/pdf
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المؤلفون: Hans Matter, Stefan Güssregen, Gerhard Hessler, Jochen Heil, Stefan M. Kast, Evanthia Lionta
المصدر: Journal of Chemical Information and Modeling. 57:1652-1666
مصطلحات موضوعية: Streptavidin, Protein Conformation, General Chemical Engineering, Quantitative Structure-Activity Relationship, Factor VIIa, Plasma protein binding, Molecular Dynamics Simulation, Library and Information Sciences, Ligands, 010402 general chemistry, 01 natural sciences, Molecular dynamics, chemistry.chemical_compound, Computational chemistry, 0103 physical sciences, Molecule, Binding Sites, 010304 chemical physics, Chemistry, Ligand, Solvation, Proteins, Water, Blood Proteins, General Chemistry, Integral equation, 0104 chemical sciences, Computer Science Applications, Characterization (materials science), Chlorobenzoates, Chemical physics, Factor Xa, Thermodynamics, Factor Xa Inhibitors, Protein Binding
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المؤلفون: Nicolas Tielker, K. Friedemann Schmidt, Thomas Kloss, Jochen Heil, Sebastian Ehrhart, Stefan M. Kast, Daniel Tomazic, Stefan Güssregen
المصدر: Journal of Computer-Aided Molecular Design. 30:1035-1044
مصطلحات موضوعية: Aqueous solution, 010304 chemical physics, Cyclohexane, Chemistry, Solvation, Thermodynamics, Partial molar property, Protonation, 010402 general chemistry, 01 natural sciences, Integral equation, 0104 chemical sciences, Computer Science Applications, Partition coefficient, chemistry.chemical_compound, Computational chemistry, 0103 physical sciences, Drug Discovery, Physical and Theoretical Chemistry, Parametrization
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المؤلفون: Uli Fechner, Chris de Graaf, Andrew E. Torda, Stefan Güssregen, Andreas Evers, Hans Matter, Gerhard Hessler, Nicola J. Richmond, Peter Schmidtke, Marwin H. S. Segler, Mark P. Waller, Stefanie Pleik, Joan-Emma Shea, Zachary Levine, Ryan Mullen, Karina van den Broek, Matthias Epple, Hubert Kuhn, Andreas Truszkowski, Achim Zielesny, Johannes Fraaije, Ruben Serral Gracia, Stefan M. Kast, Krishna C. Bulusu, Andreas Bender, Abraham Yosipof, Oren Nahum, Hanoch Senderowitz, Timo Krotzky, Robert Schulz, Gerhard Wolber, Stefan Bietz, Matthias Rarey, Markus O. Zimmermann, Andreas Lange, Manuel Ruff, Johannes Heidrich, Ionut Onlia, Thomas E. Exner, Frank M. Boeckler, Marcel Bermudez, Dzmitry S. Firaha, Oldamur Hollóczki, Barbara Kirchner, Christofer S. Tautermann, Andrea Volkamer, Sameh Eid, Samo Turk, Friedrich Rippmann, Simone Fulle, Noureldin Saleh, Giorgio Saladino, Francesco L. Gervasio, Elke Haensele, Lee Banting, David C. Whitley, Jana Sopkova-de Oliveira Santos, Ronan Bureau, Timothy Clark, Achim Sandmann, Harald Lanig, Patrick Kibies, Jochen Heil, Franziska Hoffgaard, Roland Frach, Julian Engel, Steven Smith, Debjit Basu, Daniel Rauh, Oliver Kohlbacher, Jonathan W. Essex, Michael S. Bodnarchuk, Gregory A. Ross, Arndt R. Finkelmann, Andreas H. Göller, Gisbert Schneider, Tamara Husch, Christoph Schütter, Andrea Balducci, Martin Korth, Fidele Ntie-Kang, Stefan Günther, Wolfgang Sippl, Luc Meva’a Mbaze, Conrad V. Simoben, Lydia L. Lifongo, Philip Judson, Jiří Barilla, Miloš V. Lokajíček, Hana Pisaková, Pavel Simr, Natalia Kireeva, Alexandre Petrov, Denis Ostroumov, Vitaly P. Solovev, Vladislav S. Pervov, Nils-Ole Friedrich, Kai Sommer, Johannes Kirchmair, Eugen Proschak, Julia Weber, Daniel Moser, Lena Kalinowski, Janosch Achenbach, Mark Mackey, Tim Cheeseright, Gerrit Renner, Torsten C. Schmidt, Jürgen Schram, Marion Egelkraut-Holtus, Albert van Oeyen, Tuomo Kalliokoski, Denis Fourches, Akachukwu Ibezim, Chika J. Mbah, Umale M. Adikwu, Ngozi J. Nwodo, Alexander Steudle, Brian B. Masek, Stephan Nagy, David Baker, Fred Soltanshahi, Roman Dorfman, Karen Dubrucq, Hitesh Patel, Oliver Koch, Florian Mrugalla, Qurrat U. Ain, Julian E. Fuchs, Robert M. Owen, Kiyoyuki Omoto, Rubben Torella, David C. Pryde, Robert Glen, Petr Hošek, Vojtěch Spiwok, Lewis H. Mervin, Ian Barrett, Mike Firth, David C. Murray, Lisa McWilliams, Qing Cao, Ola Engkvist, Dawid Warszycki, Marek Śmieja, Andrzej J. Bojarski, Natalia Aniceto, Alex Freitas, Taravat Ghafourian, Guido Herrmann, Valentina Eigner-Pitto, Alexandra Naß, Rafał Kurczab, Marcel B. Günther, Susanne Hennig, Felix M. Büttner, Christoph Schall, Adrian Sievers-Engler, Francesco Ansideri, Pierre Koch, Thilo Stehle, Stefan Laufer, Frank M. Böckler, Barbara Zdrazil, Floriane Montanari, Gerhard F. Ecker, Christoph Grebner, Anders Hogner, Johan Ulander, Karl Edman, Victor Guallar, Christian Tyrchan, Wolfgang Klute, Fredrik Bergström, Christian Kramer, Quoc Dat Nguyen, Steven Strohfeldt, Saraphina Böttcher, Tim Pongratz, Dominik Horinek, Bernd Rupp, Raed Al-Yamori, Michael Lisurek, Ronald Kühne, Filipe Furtado, Ludger Wessjohann, Miriam Mathea, Knut Baumann, Siti Zuraidah Mohamad-Zobir, Xianjun Fu, Tai-Ping Fan, Maximilian A. Kuhn, Christoph A. Sotriffer, Azedine Zoufir, Xitong Li, Lewis Mervin, Ellen Berg, Mark Polokoff, Wolf D. Ihlenfeldt, Jette Pretzel, Zayan Alhalabi, Robert Fraczkiewicz, Marvin Waldman, Robert D. Clark, Neem Shaikh, Prabha Garg, Alexander Kos, Hans-Jürgen Himmler, Christophe Jardin, Heinrich Sticht, Thomas B. Steinbrecher, Markus Dahlgren, Daniel Cappel, Teng Lin, Lingle Wang, Goran Krilov, Robert Abel, Richard Friesner, Woody Sherman, Ina A. Pöhner, Joanna Panecka, Rebecca C. Wade, Karen T. Schomburg, Matthias Hilbig, Christian Jäger, Vivien Wieczorek, Lance M. Westerhoff, Oleg Y. Borbulevych, Hans-Ulrich Demuth, Mirko Buchholz, Denis Schmidt, Thomas Rickmeyer, Peter Kolb, Sumit Mittal, Elsa Sánchez-García, Mauro S. Nogueira, Tiago B. Oliveira, Fernando B. da Costa, Thomas J. Schmidt
المصدر: Journal of Cheminformatics
مصطلحات موضوعية: 0303 health sciences, Philosophy, Library and Information Sciences, 16. Peace & justice, Bioinformatics, 01 natural sciences, Computer Graphics and Computer-Aided Design, Meeting Abstracts, language.human_language, 0104 chemical sciences, Computer Science Applications, German, 010404 medicinal & biomolecular chemistry, 03 medical and health sciences, language, Physical and Theoretical Chemistry, Humanities, 030304 developmental biology
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6eca78888b7a469db81a26527587b73c
http://hdl.handle.net/10044/1/59365 -
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المؤلفون: Stefan M. Kast, Jochen Heil, Roland Frach
مصطلحات موضوعية: 010304 chemical physics, Continuum (measurement), Implicit solvation, Biophysics, Solvation, Hexafluorobenzene, Thermodynamics, Electronic structure, 010402 general chemistry, Condensed Matter Physics, 01 natural sciences, Integral equation, 0104 chemical sciences, chemistry.chemical_compound, chemistry, 0103 physical sciences, Quadrupole, Physical and Theoretical Chemistry, Physics::Chemical Physics, Multipole expansion, Molecular Biology
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::48cd2b16bfa430d7c1096e19b268d720
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المؤلفون: Franziska Hoffgaard, Stefan M. Kast, Jochen Heil
المصدر: Journal of chemical theory and computation. 9(11)
مصطلحات موضوعية: Physics, Solvation, Molecular mechanics, Integral equation, Excess chemical potential, Force field (chemistry), Computer Science Applications, Classical mechanics, Polarizability, Fixed charge, Quantum mechanics, Embedding, Physics::Chemical Physics, Physical and Theoretical Chemistry
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المؤلفون: Martin Termathe, René P. Zahedi, Johannes M. Heuckmann, Matthäus Getlik, Daniel Rauh, Stefano Tomassi, Franziska Hoffgaard, Niklas Schaumann, Julian Engel, Verena Tinnefeld, Carsten Schultz-Fademrecht, Jasmin Krüll, Christian Grütter, Martin L. Sos, Simone Eppmann, Stefan M. Kast, Patrick Kibies, Marina Keul, Sascha Menninger, Svenja C. Mayer-Wrangowski, Sandra Ortiz-Cuaran, Roman K. Thomas, Jonas Lategahn, André Richters, Niklas Uhlenbrock, Christian Becker, Jochen Heil
المساهمون: Engel, J, Richters, A, Getlik, M, Tomassi, S, Keul, M, Termathe, M, Lategahn, J, Becker, C, Mayer-Wrangowski, S, Grütter, C, Uhlenbrock, N, Krüll, J, Schaumann, N, Eppmann, S, Kibies, P, Hoffgaard, F, Heil, J, Menninger, S, Ortiz-Cuaran, S, Heuckmann, Jm, Tinnefeld, V, Zahedi, Rp, Sos, Ml, Schultz-Fademrecht, C, Thomas, Rk, Kast, Sm, Rauh
المصدر: Journal of medicinal chemistry. 58(17)
مصطلحات موضوعية: Models, Molecular, Cell Membrane Permeability, Lung Neoplasms, EGFR, Molecular Conformation, Antineoplastic Agents, Crystallography, X-Ray, Receptor tyrosine kinase, Small Molecule Libraries, T790M, Structure-Activity Relationship, Carcinoma, Non-Small-Cell Lung, Cell Line, Tumor, Drug Discovery, Structure–activity relationship, Humans, Epidermal growth factor receptor, EGFR inhibitors, biology, Chemistry, Rational design, Proteolytic enzymes, Ligand (biochemistry), structure-based design, respiratory tract diseases, ErbB Receptors, Kinetics, Pyrimidines, src-Family Kinases, Biochemistry, Solubility, Drug Resistance, Neoplasm, Drug Design, Mutation, biology.protein, Quinazolines, Molecular Medicine, covalent inhibitor, Pyrazoles, Databases, Chemical
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المؤلفون: Daniel Tomazic, Jochen Heil, Stefan M. Kast, Simon Egbers
المصدر: Journal of Molecular Modeling. 20
مصطلحات موضوعية: Aqueous solution, Proton, Chemistry, Organic Chemistry, Thermodynamics, Electronic structure, Models, Theoretical, Integral equation, Polarizable continuum model, Catalysis, Computer Science Applications, Inorganic Chemistry, Solvent, Distribution function, Computational Theory and Mathematics, Solvents, Cluster (physics), Quantum Theory, Physical chemistry, Dimethyl Sulfoxide, Physical and Theoretical Chemistry, Algorithms
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المؤلفون: Stefan M. Kast, Roland Frach, Jochen Heil
المصدر: Journal of Cheminformatics, Vol 4, Iss Suppl 1, p O9 (2012)
Journal of Cheminformaticsمصطلحات موضوعية: Quantitative Biology::Biomolecules, lcsh:T58.5-58.64, Chemistry, lcsh:Information technology, Implicit solvation, Degrees of freedom (physics and chemistry), Solvation, Thermodynamics, Library and Information Sciences, Integral equation, Tautomer, Computer Graphics and Computer-Aided Design, Computer Science Applications, lcsh:Chemistry, lcsh:QD1-999, Computational chemistry, Cluster (physics), Oral Presentation, Granularity, Physics::Chemical Physics, Solvent effects, Physical and Theoretical Chemistry
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المؤلفون: Stefan M. Kast, Stefan Güssregen, K. Friedemann Schmidt, Jochen Heil
المصدر: Journal of computer-aided molecular design. 24(4)
مصطلحات موضوعية: Structure (mathematical logic), Mean squared error, Distribution (number theory), Chemistry, Energy minimization, Integral equation, Computer Science Applications, Set (abstract data type), Solutions, Isomerism, Models, Chemical, Solubility, Quantum mechanics, Drug Discovery, Cluster (physics), Cluster Analysis, Quantum Theory, Thermodynamics, Molecular Hamiltonian, Computer Simulation, Statistical physics, Physical and Theoretical Chemistry