한빛사논문
- 조회924
Minkyung Baek1,2 and David Baker 1,2,3,*
1Department of Biochemistry, University of Washington, Seattle, WA, USA. 2Institute for Protein Design, University of Washington, Seattle, WA, USA. 3Howard Hughes Medical Institute, University of Washington, Seattle, WA, USA.
*Correspondence to David Baker.
Abstract
Up until recently, computational structural biology-the prediction and design of biomolecular structures, dynamics and interactions-was based almost entirely on physically based models. Such models use force fields and energy functions that describe atomic interactions in biomolecules as the sum of terms representing non-covalent van der Waals, electrostatic and hydrogen bonding interactions along with covalent interactions between bonded atoms. Solvation interactions are modeled through either the explicit incorporation of water molecules or implicit models that average over their possible positions. The hundreds of parameters of these models cannot be collectively obtained from first-principles quantum mechanics (QM)-based calculations. Instead, various approaches have been developed over the years to obtain them from small-molecule experimental or QM data and/or protein data1,2,3,4. These force fields have been used to simulate macromolecular motion using molecular dynamics (MD) simulation and to predict and design protein structures using biomolecular modeling software such as Rosetta5.
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- 2022년 01월 (BRIC 등록일 2022-02-18)
- 국외 연구진
- 생명과학 > 구조생물 및 생물물리학
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