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Jochen Hub Universität des Saarlandes WEDNESDAY, February 16, 13:30 (EST) "Structure and ensemble refinement against SWAXS data with explicit-solvent MD simulations" Register in advance for this meeting: https://bnl.zoomgov.com/meeting/register/vJItc-yvqj4uG9ryjG2Se_JF3fZh5MJQgQc Abstract: Small-angle and wide-angle X-ray scattering in solution (SAXS, WAXS, SWAXS) is an increasingly accurate method for obtaining structural information on biomolecules and soft-matter complexes in solution. However, the interpretation of the solution scattering data by computational methods is complicated by (i) the low information content of the data and (ii) by scattering contributions from the hydration layer and excluded solvent, leading to a significant risk of over interpretation upon fitting structural models against SWAXS data.To overcome such problems, we have developed methods for interpreting SWAXS data with all-atom explicit-solvent molecular dynamics (MD) simulations. In this talk we show how MD simulations aid the interpretation of SWAXS data in multiple manners: The physical information in atomistic force fields complements the low information SWAXS data; explicit-solvent MD is used to predict solvent scattering contributions, and the MD-related sampling methods may guide the structure refinement against SWAXS data. ================== Vivian Stojanoff, PhD Education, Training, Outreach User Program p 1(631) 344 8375 e nsls.lifescien...@gmail.com<mailto:nsls.lifescien...@gmail.com> w https://www.bnl.gov/ps/lifesciences/<https://www.bnl.gov/ps/lsbr/> Address: Center for Biomolecular Structure National Synchrotron Light Source II Building 745 Brookhaven National Laboratory Upton NY 11973 ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
