BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//UCLA - ECPv5.14.1//NONSGML v1.0//EN
CALSCALE:GREGORIAN
METHOD:PUBLISH
X-WR-CALNAME:UCLA
X-ORIGINAL-URL:https://www.chemistry.ucla.edu
X-WR-CALDESC:Events for UCLA
REFRESH-INTERVAL;VALUE=DURATION:PT1H
X-Robots-Tag:noindex
X-PUBLISHED-TTL:PT1H
BEGIN:VTIMEZONE
TZID:America/Los_Angeles
BEGIN:DAYLIGHT
TZOFFSETFROM:-0800
TZOFFSETTO:-0700
TZNAME:PDT
DTSTART:20210314T100000
END:DAYLIGHT
BEGIN:STANDARD
TZOFFSETFROM:-0700
TZOFFSETTO:-0800
TZNAME:PST
DTSTART:20211107T090000
END:STANDARD
END:VTIMEZONE
BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20210311T120000
DTEND;TZID=America/Los_Angeles:20210311T120000
DTSTAMP:20260618T143506
CREATED:20210120T173102Z
LAST-MODIFIED:20210120T173102Z
UID:13430-1615464000-1615464000@www.chemistry.ucla.edu
SUMMARY:Chem 218 Student Exit Seminar: David Reilley
DESCRIPTION:Chemical Change in Protein Molecular Dynamics: Developing Computational Tools for Metal Binding and pH Sensitivity \n Molecular dynamics (MD) is a powerful tool to study atomic scale changes in proteins underpinning biological pathways. However\, simulations traditionally sample a fixed chemical state and struggle to achieve quantitatively accurate energies\, making comparisons of different chemical ensembles challenging. Hybrid quantum mechanical-classical approaches (QM/MM) can provide accurate energies for small regions of interest\, such as the active site\, but cannot readily capture all chemical transformations relevant to protein function. This talk will focus on developments and applications of hybrid methods to study the metal binding preferences and pH sensitivity of proteins. We will first discuss how we used QM/DMD combined with a competitive metal affinity method\, a semi-empirical thermodynamic cycle\, to obtain relative binding affinities for a wide range of metals to human serum transferrin (hTF)\, an iron transport protein. Our results clarified a mechanism for promiscuous metal binding in hTF and the role the protein may play in transport of non-physiological and potentially cytotoxic metals. We will then discuss the development of a titration feature for constant pH simulations with DMD (titr-DMD). Our method features stochastic protonation and deprotonation of amino acids while treating solvent implicitly\, which makes it computationally efficient compared to other techniques. We successfully benchmarked titr-DMD on experimentally verified pH-dependent conformational changes. Our work demonstrates the utility of molecular dynamics\, and QM/DMD in particular\, to study chemical changes in proteins with good accuracy and speed.
URL:https://www.chemistry.ucla.edu/seminars/chem-218-student-exit-seminar-david-reilley/
CATEGORIES:Other,Seminars
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20210311T130000
DTEND;TZID=America/Los_Angeles:20210311T130000
DTSTAMP:20260618T143506
CREATED:20210304T164257Z
LAST-MODIFIED:20210304T164257Z
UID:13447-1615467600-1615467600@www.chemistry.ucla.edu
SUMMARY:CIC Careers in Green Chemistry Seminar Series
DESCRIPTION:The Center for Integrated Catalysis is hosting a new seminar series called the “Careers in Green Chemistry.” With these webinars\, we aim to bring speakers from a wide variety of careers\, linked through green chemistry\, to come talk about their current job as well as the career path that led them to that position. We are pleased to invite all students\, postdocs\, and faculty.
URL:https://www.chemistry.ucla.edu/seminars/cic-careers-green-chemistry-seminar-series/
CATEGORIES:Other,Seminars
END:VEVENT
END:VCALENDAR