| LDR | | 00000nam u2200205 4500 |
| 001 | | 000000433154 |
| 005 | | 20200225112750 |
| 008 | | 200131s2019 ||||||||||||||||| ||eng d |
| 020 | |
▼a 9781088376973 |
| 035 | |
▼a (MiAaPQ)AAI22592414 |
| 040 | |
▼a MiAaPQ
▼c MiAaPQ
▼d 247004 |
| 082 | 0 |
▼a 542 |
| 100 | 1 |
▼a Rackers, Joshua A. |
| 245 | 10 |
▼a A Physics-Based Intermolecular Potential for Biomolecular Simulation. |
| 260 | |
▼a [S.l.]:
▼b Washington University in St. Louis.,
▼c 2019. |
| 260 | 1 |
▼a Ann Arbor:
▼b ProQuest Dissertations & Theses,
▼c 2019. |
| 300 | |
▼a 303 p. |
| 500 | |
▼a Source: Dissertations Abstracts International, Volume: 81-03, Section: B. |
| 500 | |
▼a Advisor: Ponder, Jay W. |
| 502 | 1 |
▼a Thesis (Ph.D.)--Washington University in St. Louis, 2019. |
| 506 | |
▼a This item must not be sold to any third party vendors. |
| 520 | |
▼a The grand challenge of biophysics is to use the fundamental laws of physics to predict how biological molecules will move and interact. The atomistic HIPPO (Hydrogen-like Intermolecular Polarizable Potential) force field is meant to address this challenge. It does so by breaking down the intermolecular potential energy function of biomolecular interactions into physically meaningful components (electrostatics, polarization, dispersion, and exchangerepulsion) and using this function to drive molecular dynamics simulations. This force field is able to achieve accuracy within 1 kcal/mol for each component when compared with ab initio Symmetry Adapted Perturbation Theory calculations. HIPPO is capable of this accuracy because it introduces a model electron density on every atom in the molecular system. Since the model is built on first-principles physics, it is transferable from small model systems to bulk phase. In the first test case, the HIPPO force field for water was able to reproduce the experimental density, heat of vaporization and dielectric constant to within 1%. Importantly, HIPPO has been shown to be only 10% more computationally expensive than the widely-used AMOEBA force field, meaning that more accurate simulations of larger biological molecules are well within reach. |
| 590 | |
▼a School code: 0252. |
| 650 | 4 |
▼a Biophysics. |
| 650 | 4 |
▼a Computational chemistry. |
| 690 | |
▼a 0786 |
| 690 | |
▼a 0219 |
| 710 | 20 |
▼a Washington University in St. Louis.
▼b Chemistry. |
| 773 | 0 |
▼t Dissertations Abstracts International
▼g 81-03B. |
| 773 | |
▼t Dissertation Abstract International |
| 790 | |
▼a 0252 |
| 791 | |
▼a Ph.D. |
| 792 | |
▼a 2019 |
| 793 | |
▼a English |
| 856 | 40 |
▼u http://www.riss.kr/pdu/ddodLink.do?id=T15493245
▼n KERIS
▼z 이 자료의 원문은 한국교육학술정보원에서 제공합니다. |
| 980 | |
▼a 202002
▼f 2020 |
| 990 | |
▼a ***1008102 |
| 991 | |
▼a E-BOOK |