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Molecular dynamics simulation or structure refinement of proteins: are solvent molecules required? A case study using hen lysozyme

Pechlaner, M; van Gunsteren, WF; Hansen, N; Smith, LJ

Pechlaner, M (通讯作者),ETH, Lab Phys Chem, Swiss Fed Inst Technol, CH-8093 Zurich, Switzerland.

EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, 2022; 51 (3): 265

Abstract

In protein simulation or structure refinement based on values of observable quantities measured in (aqueous) solution, solvent (water) molecules may b......

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