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AMINOACIDDB.RZ-BERLIN.MPG.DE

Berlin ab-initio amino acid DB

This database provides structural data of 20 proteinogenic amino acid and their amino-methylated and acetulated (capped) dipeptides and their complex with divalent cations: Ca. Detailed describtion of database and how it was created can be found from article. First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids". By Matti Ropo, Markus Schneider, Carsten Baldauf, and Volker Blum. Scientific Data 3, 160009 (2016). Open access), preprint.

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Berlin ab-initio amino acid DB | aminoaciddb.rz-berlin.mpg.de Reviews
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This database provides structural data of 20 proteinogenic amino acid and their amino-methylated and acetulated (capped) dipeptides and their complex with divalent cations: Ca. Detailed describtion of database and how it was created can be found from article. First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids. By Matti Ropo, Markus Schneider, Carsten Baldauf, and Volker Blum. Scientific Data 3, 160009 (2016). Open access), preprint.
<META>
KEYWORDS
1 berlin
2 ab initio
3 amino acid db
4 and hg
5 download database
6 zip file 74 mb
7 available system
8 glycine
9 uncapped bare
10 dipeptide bare
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berlin,ab initio,amino acid db,and hg,download database,zip file 74 mb,available system,glycine,uncapped bare,dipeptide bare,alanine,leucine,isoleucine,glutamicacid,glutamicacidh,asparticacid,asparticacidh,arginine,arginineh,lysine,lysineh,glutamine
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Berlin ab-initio amino acid DB | aminoaciddb.rz-berlin.mpg.de Reviews

https://aminoaciddb.rz-berlin.mpg.de

This database provides structural data of 20 proteinogenic amino acid and their amino-methylated and acetulated (capped) dipeptides and their complex with divalent cations: Ca. Detailed describtion of database and how it was created can be found from article. First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids". By Matti Ropo, Markus Schneider, Carsten Baldauf, and Volker Blum. Scientific Data 3, 160009 (2016). Open access), preprint.

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aims.pratt.duke.edu aims.pratt.duke.edu

AIMS Group Publications | AIMS group

http://aims.pratt.duke.edu/aims-publications

Pratt School of Engineering. Arvid Ihrig, Jürgen Wieferink, Igor Ying Zhang, Matti Ropo, Xinguo Ren, Patrick Rinke, Matthias Scheffler, and Volker Blum. Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory. New Journal of Physics 17. This article was chosen by the editors to be showcased in IOP Select. The ELPA Library - Scalable Parallel Eigenvalue Solutions for Electronic Structure Theory and Computational Science. Resolu...

aims.pratt.duke.edu aims.pratt.duke.edu

Molecular Structure and Spectroscopy | AIMS group

http://aims.pratt.duke.edu/molecular-structure-and-spectroscopy

Pratt School of Engineering. Molecular Structure and Spectroscopy. A Nobel Prize was just (2013) given to Martin Karplus, Michael Levitt and Ari Warshel. The development of multiscale models for complex chemical systems". Molecular properties in complex, non-periodic environments are an extremely important part of our life - in biochemistry, in liquid catalysis, in gas-phase catalytic processes, etc. Second, there is the issue of being "accurate enough". The fast, empirical multiscale models (force f...

aims.pratt.duke.edu aims.pratt.duke.edu

News | AIMS group

http://aims.pratt.duke.edu/news

Pratt School of Engineering. Follow our group on Twitter: AimsDuke. Mar 17, 2017. A paper led by Donghyeop Shin in David Mitzi's group, "Earth-Abundant Chalcogenide Photovoltaic Devices with over 5% Efficiency Based on a Cu. Absorber", by Donghyeop Shin, Tong Zhu, Xuan Huang, Oki Gunawan, Volker Blum and David B. Mitzi was accepted by Advanced Materials today. Check back soon for update with link! Mar 14, 2017. The Elephant in the Room of Density Functional Theory Calculations. Mar 14, 2017. Feb 06, 2017.

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Berlin ab-initio amino acid DB

This database provides structural data of 20 proteinogenic amino acid and their amino-methylated and acetulated (capped) dipeptides and their complex with divalent cations: Ca. Detailed describtion of database and how it was created can be found from article. First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids". By Matti Ropo, Markus Schneider, Carsten Baldauf, and Volker Blum. Scientific Data 3, 160009 (2016). Open access), preprint.

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