Dear all, Our next talk is on 21 April 2021 starting at 15:00 UK time. The registration deadline is 19 April 2021. Details and the registration link can be found at www.ccpbiosim.ac.uk/thermostability2021.
Title: Accurate in silico prediction of protein thermostability with free energy perturbation Speaker: Jianxin Duan Abstract: Engineering thermostability is critical for the development of therapeutic proteins and industrial enzymes; not only does it influence protein activity at a certain temperature but is also associated with aggregation behaviour related to partial unfolding. Therefore, the ability to accurately predict the effect of mutations using computational methods represents a significant opportunity. In this presentation, we show free energy perturbation is able to predict relative thermostability changes of single point mutations with a mean-unsigned error of 0.86 kcal/mol across different mutation types. More importantly, we will discuss the current limitations and possible solutions. Best wishes, Sarah This email and any attachments are intended solely for the use of the named recipients. If you are not the intended recipient you must not use, disclose, copy or distribute this email or any of its attachments and should notify the sender immediately and delete this email from your system. UK Research and Innovation (UKRI) has taken every reasonable precaution to minimise risk of this email or any attachments containing viruses or malware but the recipient should carry out its own virus and malware checks before opening the attachments. UKRI does not accept any liability for any losses or damages which the recipient may sustain due to presence of any viruses. Opinions, conclusions or other information in this message and attachments that are not related directly to UKRI business are solely those of the author and do not represent the views of UKRI. ######################################################################## 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/
