85 downloads
329 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
74 downloads
395 views

Background Hepatitis C virus (HCV) core protein, in addition to its structural role to form the nucleocapsid assembly, plays a critical role in HCV pathogenesis by interfering in several cellular processes, including microRNA and mRNA homeostasis. The C-terminal...

["Biochemistry","Biophysics","Virology"]
doi:10.7717/peerj.2670
38 downloads
156 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
72 downloads
330 views

Background This study examines the biophysical and preclinical pulmonary activity of synthetic lung surfactants containing novel phospholipase-resistant phosphonolipids or synthetic glycerophospholipids combined with Super Mini-B (S-MB) DATK and/or SP-Css ion-lock...

["Bioengineering","Biophysics","Respiratory Medicine","Synthetic Biology"]
doi:10.7717/peerj.2635
66 downloads
56 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
73 downloads
338 views

Locusts are known for their ability to jump large distances to avoid predation. The jump also serves to launch the adult locust into the air in order to initiate flight. Various aspects of this important behavior have been studied extensively, from muscle physiology...

["Animal Behavior","Bioengineering","Biophysics","Entomology"]
doi:10.7717/peerj.2481
33 downloads
228 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
52 downloads
341 views

Recently, biosensors have been widely used for the detection of bacteria, viruses and other toxins. Electrodes, as commonly used transducers, are a vital part of electrochemical biosensors. The coverage of the droplets can change significantly based on the hydrophobicity...

["Biochemistry","Bioengineering","Biophysics","Biotechnology","Food Science and Technology"]
doi:10.7717/peerj.2400
55 downloads
612 views

Objective Bladder cancer is a cause of considerable morbidity worldwide. Electromotive Drug Administration is a method that combines intravesical chemotherapy with local electric field application. Electroporation has been suggested among other mechanisms as having...

["Biophysics","Drugs and Devices","Oncology","Radiology and Medical Imaging","Urology"]
doi:10.7717/peerj.2309
456 downloads
599 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
806 downloads
1,466 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
1 citation
136 downloads
785 views

The PM6 semiempirical method and the dispersion and hydrogen bond-corrected PM6-D3H+ method are used together with the SMD and COSMO continuum solvation models to predict pKa values of pyridines, alcohols, phenols, benzoic acids, carboxylic acids, and phenols using...

["Biophysics","Computational Biology"]
doi:10.7717/peerj.2335
719 downloads
570 views

The past influences the present and future; for example, in computation 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 time....

["Biochemistry","Bioengineering","Biophysics","Computational Biology","Computational Science"]
doi:10.7287/peerj.preprints.365v3
81 downloads
560 views

1,2-dihydro-1,2-azaborine is a structural and electronic analogue of benzene which is able to occupy benzene-binding pockets in T4 lysozyme and has been proposed as suitable arene-mimicking group for biological and pharmaceutical applications. Its applicability...

["Biochemistry","Biophysics","Drugs and Devices","Pharmacology"]
doi:10.7717/peerj.2299
117 downloads
788 views

The F1 sub-complex of ATP synthase is a biological nanomotor that converts the free energy of ATP hydrolysis into mechanical work with an astonishing efficiency of up to 100% (Kinosita et al., 2000). To probe the principal mechanics of the machine, I re-engineered...

["Biochemistry","Bioengineering","Biophysics","Synthetic Biology"]
doi:10.7717/peerj.2286

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