Preprints (not yet peer-reviewed)

5 downloads
71 views

The importance of histidine tautomerism for an accurate drug/protein structure determination and their relevance for the interaction between biological systems is recognized. Consequently, here we used a recently introduced method to determine the pKa values of...

["Bioinformatics","Biophysics","Computational Biology","Molecular Biology"]
doi:10.7287/peerj.preprints.2816v1
12 downloads
67 views

Hydrolysis of ATP by Na+/K+-ATPase, a P-Type ATPase, catalyzing active Na+ and K+ transport through cellular membranes leads transiently to a phosphorylation of its catalytical α-subunit. Surprisingly, 3-dimensional molecular structure analysis of P-type ATPases...

["Biochemistry","Bioinformatics","Biophysics","Computational Biology","Computational Science"]
doi:10.7287/peerj.preprints.2812v1
11 downloads
69 views

It is now widely accepted that oligomers consisting of Aβ peptide are the cytotoxic species contributing mostly to the development of Alzheimer’s disease. Aβ peptide production results from the specific proteolytic processing of the amyloid precursor protein (APP)....

["Biophysics","Biotechnology","Cell Biology","Molecular Biology","Neuroscience"]
doi:10.7287/peerj.preprints.2804v1
28 downloads
78 views

Without exception, modern hypotheses explaining the origin of eukaryotes assume evolution from two (or more) distinct prokaryotes. Almost all prokaryotic cell membranes possess a chemiosmosis system, whereas eukaryotic cell membranes have lost that ability. Nevertheless,...

["Biophysics","Evolutionary Studies"]
doi:10.7287/peerj.preprints.2802v1
769 downloads
646 views

The past influences the present and future; for example, in computational chemistry, simplifying assumptions and approximations important in the pre-computing era remains relevant today in allowing simulation of larger systems with reasonable amount of computer...

["Biochemistry","Bioengineering","Biophysics","Computational Biology","Computational Science"]
doi:10.7287/peerj.preprints.365v4
21 downloads
94 views

Background: Food preservation is essential to the growing world population, food economy. Freezing is a commonly used method for food preservation. While extending the life of the product, freezing has detrimental effects. It is causing loss of food weight and...

["Agricultural Science","Biophysics","Cell Biology","Food Science and Technology","Plant Science"]
doi:10.7287/peerj.preprints.2740v1
38 downloads
200 views

This document is my attempt at distilling some of the information in two papers published by Anthony Nicholls (J. Comput. Aided Mol. Des. 2014, 28, 887; ibid 2016, 30, 103). Anthony also very kindly provided some new equations, not found in the papers, in response...

["Biophysics","Computational Biology","Mathematical Biology","Computational Science"]
doi:10.7287/peerj.preprints.2693v1
3 downloads
73 views

Coral reefs are dynamic systems whose composition is highly influenced by unpredictable biotic and abiotic factors. Understanding the spatial scale at which long-term predictions of reef composition can be made will be crucial for guiding conservation efforts....

["Biophysics","Ecology","Marine Biology"]
doi:10.7287/peerj.preprints.2687v1
14 downloads
135 views

Type I restriction-modification enzymes are multisubunit, multifunctional molecular machines that recognize specific DNA target sequences, and their multisubunit organization underlies their multifunctionality. EcoR124I is the archetype of Type I restriction-modification...

["Biochemistry","Biophysics","Computational Biology","Molecular Biology"]
doi:10.7287/peerj.preprints.2680v1
142 downloads
444 views

Rapid yet accurate pKa prediction for drug-like molecules is a key challenge in computational chemistry. This study uses PM6-DH+/COSMO, PM6/COSMO, PM7/COSMO, PM3/COSMO, AM1/COSMO, PM3/SMD, AM1/SMD, and DFTB3/SMD to predict the pKa values of 53 amine groups in 48...

["Biophysics","Computational Biology"]
doi:10.7287/peerj.preprints.2564v2
48 downloads
210 views

Background: Cryoelectrolysis is a new minimally invasive tissue ablation surgical technique that combines the ablation techniques of electrolytic ablation with cryosurgery. The goal of this study is to examine the hypothesis that electrolysis can take place in...

["Bioengineering","Biophysics","Oncology","Surgery and Surgical Specialties"]
doi:10.7287/peerj.preprints.2474v2
100 downloads
83 views

Background: Electrolytic ablation and electroporation based ablation are minimally invasive, non-thermal surgical technologies that employ electrical currents and electric fields to ablate undesirable cells in a volume of tissue. In this study we explore the attributes...

["Bioengineering","Biophysics","Oncology","Pathology","Histology"]
doi:10.7287/peerj.preprints.2549v1
34 downloads
251 views

The accurate prediction of protein chemical shifts using quantum mechanics (QM)-based method has been the subject of intense research for more than 20 years but so far empirical methods for chemical shift prediction have proven more accurate. In this paper we show...

["Biophysics"]
doi:10.7287/peerj.preprints.2476v1
482 downloads
629 views

History is often thought to be dull and boring – where large numbers of facts are memorized for passing exams. But the past informs the present and future, especially in delineating the context surrounding specific events that, in turn, help provide a deeper understanding...

["Biochemistry","Bioinformatics","Biophysics","Computational Biology","Computational Science"]
doi:10.7287/peerj.preprints.552v5
890 downloads
1,596 views

Zeta potential, defined as the electric charge at the shear plane, is widely used as a proxy parameter for bacteria cell surface charge. Nonspecific adsorption of ions or polyelectrolytes onto the cell surface, however, alters the value and polarity of the measured...

["Bioengineering","Biophysics","Biotechnology","Environmental Sciences","Microbiology"]
doi:10.7287/peerj.preprints.110v5
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