An assessment of water placement algorithms in quantum mechanics/molecular mechanics modeling: the case of rhodopsins’ first spectral absorption band maxima
Author:
Affiliation:
1. Nanotechnology Research and Education Centre RAS
2. Saint Petersburg Academic University
3. St. Petersburg 194021
4. Russia
5. Saint Petersburg State University
6. Institute of Chemistry
7. Saint Petersburg 198504
Abstract
Accurate prediction of water molecules in protein cavities is an important factor for obtaining high-quality rhodopsin QM/MM models.
Funder
Russian Science Foundation
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP02638G
Reference90 articles.
1. Water Determines the Structure and Dynamics of Proteins
2. WATER MEDIATION IN PROTEIN FOLDING AND MOLECULAR RECOGNITION
3. Understanding the role of hydrogen bonds in water dynamics and protein stability
4. The pKa Values of Acidic and Basic Residues Buried at the Same Internal Location in a Protein Are Governed by Different Factors
5. Different hydrogen bonding environments of the retinal protonated Schiff base control the photoisomerization in channelrhodopsin-2
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