التفاصيل البيبلوغرافية
| العنوان: |
Towards accurate solvation free energies of large biological systems |
| المؤلفون: |
Romero, S., Luque, F. J., Barril, X., Lipparini, F., Mennucci, B., Curutchet, C. |
| بيانات النشر: |
Barcelona Supercomputing Center |
| سنة النشر: |
2015 |
| المجموعة: |
Universitat Politècnica de Catalunya (UPC): Tesis Doctorals en Xarxa (TDX) / Theses and Dissertations Online |
| مصطلحات موضوعية: |
Àrees temàtiques de la UPC::Informàtica::Arquitectura de computadors, Àrees temàtiques de la UPC::Enginyeria química::Química orgànica::Bioquímica, High performance computing, Solvation, Gibbs' free energy, Implicit solvation models, MST Solvation Model, ddCOSMO, Solvatació, Càlcul intensiu (Informàtica), Gibbs, Energia lliure de |
| الوصف: |
Continuum solvation models like PCM or COSMO are the standard tool to calculate solvation free energies in a quantum level, but have been typically limited to small biological molecules due to its large computational cost. Recently, a new implementation of COSMO based on a domain decomposition strategy (ddCOSMO) [1] has been presented, which speeds up calculations by several orders of magnitude, thus paving the way for its application to very large systems. Here, we report the parameterization of ddCOSMO to the prediction of hydration free energies based on the MST solvation model developed in Barcelona, [2][3]. The parameterization is based on the PM6 semi-empirical Hamiltonian, on a set of over 200 experimental hydration free energies. The new model opens the way to the accurate prediction of hydration free energies of very large biomolecules, thus going beyond the usual classical MM-PBSA or MM-GBSA approaches. |
| نوع الوثيقة: |
conference object |
| وصف الملف: |
2 p. |
| اللغة: |
English |
| العلاقة: |
BSC International Doctoral Symposium (3rd: 2016: Barcelona); Romero, S. [et al.]. Towards accurate solvation free energies of large biological systems. A: 3rd BSC International Doctoral Symposium. "Book of abstracts". Barcelona: Barcelona Supercomputing Center, 2015, p. 151-152.; http://hdl.handle.net/2117/91129Test |
| الإتاحة: |
http://hdl.handle.net/2117/91129Test |
| حقوق: |
Attribution-NonCommercial-NoDerivs 3.0 Spain ; http://creativecommons.org/licenses/by-nc-nd/3.0/esTest/ ; Open Access |
| رقم الانضمام: |
edsbas.63ACC550 |
| قاعدة البيانات: |
BASE |
