A5040979831- Protein Structure and Dynamics
- Spectroscopy and Quantum Chemical Studies
- Crystallography and molecular interactions
- Machine Learning in Materials Science
- RNA and protein synthesis mechanisms
- Geophysics and Gravity Measurements
- Various Chemistry Research Topics
- Advanced Chemical Physics Studies
- Enzyme Structure and Function
- Computational Drug Discovery Methods
- Methane Hydrates and Related Phenomena
Universität Innsbruck
2013-2020
Specific intermolecular interactions are largely guided by electrostatics. However, the most common model for electrostatic interactions-atomic point charges-fails to reproduce anisotropic charge distributions, such as lone pairs and sigma holes. Although this has long been known, charges still widely used in chemical modeling reasoning. In contribution, we analyze deficiency of atomic reproducing potential (ESP) around molecules find that multipole moments up quadrupoles can, with a much...
The description of molecular systems using multipolar electrostatics calls for automated methods to fit the necessary parameters. In this paper, we describe an open-source software package that allows fitting atomic multipoles (MTPs) from ab initio electrostatic potential by adequate atom typing and judicious assignment local axis system. By enabling simultaneous several molecules and/or conformations, addresses issues parameter transferability lack sampling buried atoms. We illustrate...
Abstract Serine proteases of the Chymotrypsin family are structurally very similar but have different substrate preferences. This study investigates a set 9 this comprising that prefer substrates containing positively charged amino acids, negatively and uncharged acids with varying degree specificity. Here, we show differences in electrostatic preferences can be predicted reliably by molecular interaction fields employing customized GRID probes. Thus, able to directly link protease...
For more than half a century computer simulations were developed and employed to study ensemble properties of wide variety atomic molecular systems with tremendous success. Nowadays, selection force-fields is available that describe the interactions in such systems. A key feature an adequate description electrostatic potential (ESP). Several model ESP via point charges positioned at atom centers. major shortcoming this approach, its inability anisotropies ESP, can be mitigated using...