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Recent development and application of constant pH molecular dynamics
| Content Provider | Scilit |
|---|---|
| Author | Chen, Wei Morrow, Brian Shi, Chuanyin Shen, Jana K. |
| Copyright Year | 2014 |
| Description | Journal: Molecular Simulation Solution pH is a critical environmental factor for chemical and biological processes. Over the last decade, significant efforts have been made in the development of constant pH molecular dynamics (pHMD) techniques for gaining detailed insights into pH-coupled dynamical phenomena. In this article, we review the advancement of this field in the past five years, placing a special emphasis on the development of the all-atom continuous pHMD technique. We discuss various applications, including the prediction of $pK_{a}$ shifts for proteins, nucleic acids and surfactant assemblies, elucidation of pH-dependent population shifts, protein–protein and protein–RNA binding, as well as the mechanisms of pH-dependent self-assembly and phase transitions of surfactants and peptides. We also discuss future directions for the further improvement of the pHMD techniques. |
| Related Links | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4188395/pdf |
| Ending Page | 838 |
| Page Count | 9 |
| Starting Page | 830 |
| ISSN | 08927022 |
| e-ISSN | 10290435 |
| DOI | 10.1080/08927022.2014.907492 |
| Journal | Molecular Simulation |
| Issue Number | 10-11 |
| Volume Number | 40 |
| Language | English |
| Publisher | Informa UK Limited |
| Publisher Date | 2014-08-09 |
| Access Restriction | Open |
| Subject Keyword | Journal: Molecular Simulation Physical Chemistry Molecular Dynamics Pka Calculation Electrostatics |
| Content Type | Text |
| Subject | Chemistry Information Systems Condensed Matter Physics Materials Science Chemical Engineering Modeling and Simulation |
