International Symposium on Grids & Clouds 2018 (ISGC 2018) in conjunction with Frontiers in Computational Drug Discovery (FCDD)

Session

Workshop on Frontiers in Computational Drug Discovery

16 Mar 2018, 09:00

Academia Sinica

Contribution list Timetable

100. Registration & overview of the workshop

Dr Jung-Hsin LIN (Academia Sinica)

16/03/2018, 09:00

Oral Presentation

102. Fundamentals in structure biology

Dr Jung-Hsin LIN (Academia Sinica)

16/03/2018, 11:30

Oral Presentation

101. Introduction to Protein Data Bank (PDB) and molecular graphics (PyMOL)

Ching-Shu SUEN

16/03/2018, 14:00

Oral Presentation

103. Molecular graphics (UCSF Chimera) and analytics for biomolecule-drug interactions (LigPlot+, PDB2PQR, etc.)

Ms Pei-Ying CHU

16/03/2018, 16:00

Oral Presentation

104. Quantum chemical calculations of drug-like molecules

Dr Jung-Hsin LIN (Academia Sinica)

17/03/2018, 09:00

105. Hands-on tutorials of quantum chemical calculation with Gaussian and visualization of molecular orbitals and chemical spectra (GaussView)

Dr Ching-Yu CHOU

17/03/2018, 11:00

Oral Presentation

106. Principle of molecular docking

Dr Jung-Hsin LIN (Academia Sinica)

17/03/2018, 14:00

107. Hands-on tutorials of AutoDock 4.0 and AutoDock vina

Ms Pei-Ying CHU

17/03/2018, 16:00

108. Deep learning approaches in computation drug discovery

Dr Jung-Hsin LIN (Academia Sinica)

18/03/2018, 09:00

168. Improving Scoring-Docking-Screening Powers of Protein–Ligand Scoring Functions using Random Forest

Prof. Yingkai ZHANG

18/03/2018, 09:50

192. Hands-on Tutorial of Δvina

Ms Pei-Ying CHU, Prof. Yingkai Zhang

18/03/2018, 11:00

Oral Presentation

109. Hands-on Tutorial of DeepChem and Gnina

Ms Pei-Ying CHU

18/03/2018, 11:30

Oral Presentation

110. Molecular dynamics simulations for drug-target complexes

Dr Jung-Hsin LIN (Academia Sinica)

18/03/2018, 14:00

111. Hands-on Tutorial of AMBER16 (xLEaP, sander, pmemd, cpptraj)

Dr Ching-Yu CHOU

18/03/2018, 16:00

112. Quantum mechanical/molecular mechanical molecular dynamics simulations

Prof. Yingkai ZHANG

19/03/2018, 09:00

113. Hands-on Tutorial of AMBER16 (sqm, sander, pmemd)

Dr Ching-Yu CHOU

19/03/2018, 11:00

167. Potential of mean force and free energy calculations

Dr Jung-Hsin LIN

19/03/2018, 14:00

114. Gaussian accelerated molecular dynamics simulation (GaMD)

Prof. Yinglong MIAO

19/03/2018, 14:50

Oral Presentation

115. Hand-on Tutorial of AMBER16 (sander, pmemd, WHAM, UI) and Gaussian accelerated molecular dynamics (GaMD)

Dr Ching-Yu CHOU, Prof. Yinglong MIAO

19/03/2018, 16:00

Oral Presentation