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1702 Publications visible to you, out of a total of 1702
Monte-Carlo methods for NLTE spectral synthesis of supernovae

Abstract

Not specified

Authors: M. Ergon, C. Fransson, A. Jerkstrand, C. Kozma, M. Kromer, K. Spricer

Date Published: 1st Dec 2018

Publication Type: Journal

The Evolution of Multiple Active Site Configurations in a Designed Enzyme

Abstract (Expand)

Developments in computational chemistry, bioinformatics, and laboratory evolution have facilitated the de novo design and catalytic optimization of enzymes. Besides creating useful catalysts, the … generation and iterative improvement of designed enzymes can provide valuable insight into the interplay between the many phenomena that have been suggested to contribute to catalysis. In this work, we follow changes in conformational sampling, electrostatic preorganization, and quantum tunneling along the evolutionary trajectory of a designed Kemp eliminase. We observe that in the Kemp Eliminase KE07, instability of the designed active site leads to the emergence of two additional active site configurations. Evolutionary conformational selection then gradually stabilizes the most efficient configuration, leading to an improved enzyme. This work exemplifies the link between conformational plasticity and evolvability and demonstrates that residues remote from the active sites of enzymes play crucial roles in controlling and shaping the active site for efficient catalysis.

Authors: Nan-Sook Hong, Dušan Petrović, Richmond Lee, Ganna Gryn’ova, Miha Purg, Jake Saunders, Paul Bauer, Paul D. Carr, Ching-Yeh Lin, Peter D. Mabbitt, William Zhang, Timothy Altamore, Chris Easton, Michelle L. Coote, Shina C. L. Kamerlin, Colin J. Jackson

Date Published: 1st Dec 2018

Publication Type: Journal

Read between the Molecules: Computational Insights into Organic Semiconductors

Abstract (Expand)

The performance and key electronic properties of molecular organic semiconductors are dictated by the interplay between the chemistry of the molecular core and the intermolecular factors of which … manipulation has inspired both experimentalists and theorists. This Perspective presents major computational challenges and modern methodological strategies to advance the field. The discussion ranges from insights and design principles at the quantum chemical level, in-depth atomistic modeling based on multiscale protocols, morphological prediction and characterization as well as energy-property maps involving data-driven analysis. A personal overview of the past achievements and future direction is also provided.

Authors: Ganna Gryn’ova, Kun-Han Lin, Clémence Corminboeuf

Date Published: 5th Nov 2018

Publication Type: Journal

Type Iax supernovae as a few-parameter family

Abstract

Not specified

Authors: Barnabás Barna, Tamás Szalai, Wolfgang E Kerzendorf, Markus Kromer, Stuart A Sim, Mark R Magee, Bruno Leibundgut

Date Published: 1st Nov 2018

Publication Type: Journal

An empirical analysis of enzyme function reporting for experimental reproducibility: Missing/incomplete information in published papers

Abstract

Not specified

Authors: Peter Halling, Paul F. Fitzpatrick, Frank M. Raushel, Johann Rohwer, Santiago Schnell, Ulrike Wittig, Roland Wohlgemuth, Carsten Kettner

Date Published: 1st Nov 2018

Publication Type: Journal

Prediction of Drug–Target Binding Kinetics by Comparative Binding Energy Analysis

Abstract

Not specified

Authors: Gaurav K. Ganotra, Rebecca C. Wade

Date Published: 29th Oct 2018

Publication Type: Journal

Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections

Abstract

Not specified

Authors: Pasquale Linciano, Cecilia Pozzi, Lucia dello Iacono, Flavio di Pisa, Giacomo Landi, Alessio Bonucci, Sheraz Gul, Maria Kuzikov, Bernhard Ellinger, Gesa Witt, Nuno Santarem, Catarina Baptista, Caio Franco, Carolina B. Moraes, Wolfgang Müller, Ulrike Wittig, Rosaria Luciani, Antony Sesenna, Antonio Quotadamo, Stefania Ferrari, Ina Pöhner, Anabela Cordeiro-da-Silva, Stefano Mangani, Luca Costantino, Maria Paola Costi

Date Published: 17th Oct 2018

Publication Type: Journal

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