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Methods in Molecular Biology, ISSN 1064-3745, 2013, Volume 924, pp. 43 - 66
Conference Proceeding
Angewandte Chemie International Edition, ISSN 1433-7851, 11/2013, Volume 52, Issue 48, pp. 12489 - 12491
The significance of computer simulations in such varied fields as chemistry, biophysics, structural biology, and materials science is emphasized by the award... 
molecular mechanics | quantum chemistry | Nobel Prize | LYSOZYME | SYSTEMS | CHEMISTRY, MULTIDISCIPLINARY | Inspiration | Computational chemistry | Awards | Computer simulation | Mathematical analysis | Materials science | Biology | Biophysics
Journal Article
Methods in molecular biology (Clifton, N.J.), 2013, Volume 924, pp. 43 - 66
Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations have become a popular tool for investigating chemical reactions in condensed phases. In QM/MM... 
Thermodynamics | Photoreceptors, Microbial - chemistry | Quantum Theory | Bacterial Proteins - chemistry | Amino Acids - chemistry | Spectrum Analysis | Molecular Dynamics Simulation | Photochemical Processes
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 02/2019, Volume 116, Issue 7, pp. 2443 - 2451
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 06/2011, Volume 7, Issue 6, pp. 1962 - 1978
pH is an important parameter in condensed-phase systems, because it determines the protonation state of titratable groups and thus influences the structure,... 
Journal Article
Science, ISSN 0036-8075, 05/2016, Volume 352, Issue 6286, pp. 725 - 729
Journal Article
Angewandte Chemie, ISSN 0044-8249, 11/2013, Volume 125, Issue 48, pp. 12718 - 12720
Die Bedeutung von Computersimulationen in so unterschiedlichen Gebieten wie Chemie, Biophysik, Strukturbiologie und Materialwissenschaften wird durch die... 
Nobel‐Preis | Quantenchemie | Molekülmechanik
Journal Article
Angewandte Chemie, ISSN 0044-8249, 11/2013, Volume 125, Issue 48, pp. 12718 - 12720
Journal Article
Angewandte Chemie, ISSN 0044-8249, 11/2013, Volume 125, Issue 48, p. 12718
Journal Article
Biophysical Journal, ISSN 0006-3495, 02/2018, Volume 114, Issue 3, pp. 148a - 148a
Journal Article
Nature Methods, ISSN 1548-7091, 2014, Volume 11, Issue 9, pp. 923 - 926
Journal Article
Bioconjugate Chemistry, ISSN 1043-1802, 09/2017, Volume 28, Issue 9, p. 2327
Biocompatible gold nanoclusters can be utilized as contrast agents in virus imaging. The labeling of viruses can be achieved noncovalently but... 
Binding | Gold | Molecular dynamics | Lipids | Viruses | Labelling | Hydrophobicity | Palmitic acid | pH effects | Equilibrium | Free energy | Molecules | Contrast agents | Simulation | pH | Protonation | Affinity | Biocompatibility | Binding sites | Contrast media
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY B, ISSN 1520-6106, 03/2019, Volume 123, Issue 10, pp. 2325 - 2334
The tetrapyrrole chromophore biliverdin IX alpha (By) in the bacteriophytochrome from Deinococcus radiodurans (DrBphP) is usually assumed to be fully... 
EXCITATION-ENERGIES | CIRCULAR-DICHROISM | CYANOBACTERIAL | P-R | APPROXIMATION | DENSITY-FUNCTIONAL METHODS | DYNAMICS | CHEMISTRY, PHYSICAL | ABSORPTION | SIMULATION | PHYTOCHROME
Journal Article