Project 13500 [Core21, LIN/WIN, GPU] to FAH

金鹏

P13500 is moved to FAH

by MehtapIsik » Tue Aug 23, 2016 3:59 am

[size=1.3em]Project 13500 is now in FAH.

number of atoms: 36948
credit: 9410
k-factor: 0.75
timeout: 7
deadline: 10

13500: One of the challenges of predicting the binding affinity of small molecules to protein targets is conformational flexibility of the protein. In this project, we will simulate T4 Lysozyme L99A protein as a model to study the effect of protein binding site flexibility and contribution of reorganization energy to binding energy. T4 Lysozyme L99A has been a key model system in understanding small drug binding to proteins and testing methods of free energy of binding predictions. Starting structures of T4 Lysozyme L99A in this project come from ligand bound crystal structures of this protein in a growing ligand series that highlights adaptation of protein conformation depending on ligand binding.

Thanks for folding!

P13500 moving to ADVANCED

by MehtapIsik » Tue Aug 16, 2016 1:56 am

[size=1.3em]New project 13500 is now in ADVANCED.

number of atoms: 36948
credit: 9410
k-factor: 0.75
timeout: 7
deadline: 10

13500: One of the challenges of predicting the binding affinity of small molecules to protein targets is conformational flexibility of the protein. In this project, we will simulate T4 Lysozyme L99A protein as a model to study the effect of protein binding site flexibility and contribution of reorganization energy to binding energy. T4 Lysozyme L99A has been a key model system in understanding small drug binding to proteins and testing methods of free energy of binding predictions. Starting structures of T4 Lysozyme L99A in this project come from ligand bound crystal structures of this protein in a growing ligand series that highlights adaptation of protein conformation depending on ligand binding.

Thanks for testing!

Project 13500 [Core21, LIN/WIN, GPU]

by rafwiewiora » Sat Aug 06, 2016 6:36 am

[size=1.3em]Posting here for Mehtap Isik from Chodera Lab, while she waits for posting rights in the Beta forums!

Project 13500
By MehtapIsik

New project 13500 is now in BETA.

number of atoms: 36948
credit: 9410
k-factor: 0.75
timeout: 7
deadline: 10

13500: One of the challenges of predicting the binding affinity of small molecules to protein targets is conformational flexibility of the protein. In this project, we will simulate T4 Lysozyme L99A protein as a model to study the effect of protein binding site flexibility and contribution of reorganization energy to binding energy. T4 Lysozyme L99A has been a key model system in understanding small drug binding to proteins and testing methods of free energy of binding predictions. Starting structures of T4 Lysozyme L99A in this project come from ligand bound crystal structures of this protein in a growing ligand series that highlights adaptation of protein conformation depending on ligand binding.

Thanks for testing!

thomasbbq

对Pascal不好不坏，一般般

耕升GTX1080追风，Afterburner调功率限制125%，核心+150MHz
数据基于Win10 x64 RS1，驱动程序368.81
core：21，PRCG ,13500 (0, 148, 6)，PPD 804192，97.73755656 ns/day