scholarly journals Photoinduced intersystem crossing in DNA oxidative lesions and epigenetic intermediates

2020 ◽  
Vol 56 (32) ◽  
pp. 4404-4407 ◽  
Author(s):  
Antonio Francés-Monerris ◽  
Mauricio Lineros-Rosa ◽  
Miguel Angel Miranda ◽  
Virginie Lhiaubet-Vallet ◽  
Antonio Monari
Keyword(s):  
Molecular Modeling ◽  
Intersystem Crossing ◽  
Modeling Simulation

The propensity of 5-formyluracil and 5-formylcytosine, i.e. oxidative lesions and epigenetic intermediates, in acting as intrinsic DNA photosensitizers is unraveled by using a combination of molecular modeling, simulation and spectroscopy.

scholarly journals Photoinduced Intersystem Crossing in DNA Oxidative Lesions and Epigenetic Intermediates

2020 ◽  
Author(s):  
Antonio Francés-Monerris ◽  
Mauricio Lineros-Rosa ◽  
Miguel Angél Miranda ◽  
Virginie Lhiaubet-Vallet ◽  
Antonio Monari
Keyword(s):  
Molecular Modeling ◽  
Potential Energy ◽  
Excited States ◽  
Kinetic Models ◽  
Potential Energy Surfaces ◽  
Intersystem Crossing ◽  
Modeling Simulation ◽  
Adiabatic Dynamics ◽  
Energy Surfaces

The propensity of 5-formyluracil and 5-formylcytosine, i.e. oxidative lesions and epigenetic intermediates, in acting as intrinsic DNA photosensitizers is unraveled by using a combination of molecular modeling, simulation and spectroscopy. Exploration of potential energy surfaces and non-adiabatic dynamics confirm a higher intersystem crossing rate for 5-formyluracil, whereas the kinetic models evidence different equilibria in the excited states for both compounds

scholarly journals Photoinduced Intersystem Crossing in DNA Oxidative Lesions and Epigenetic Intermediates

2020 ◽  
Author(s):  
Antonio Francés-Monerris ◽  
Mauricio Lineros-Rosa ◽  
Miguel Angél Miranda ◽  
Virginie Lhiaubet-Vallet ◽  
Antonio Monari
Keyword(s):  
Molecular Modeling ◽  
Potential Energy ◽  
Excited States ◽  
Kinetic Models ◽  
Potential Energy Surfaces ◽  
Intersystem Crossing ◽  
Modeling Simulation ◽  
Adiabatic Dynamics ◽  
Energy Surfaces

The propensity of 5-formyluracil and 5-formylcytosine, i.e. oxidative lesions and epigenetic intermediates, in acting as intrinsic DNA photosensitizers is unraveled by using a combination of molecular modeling, simulation and spectroscopy. Exploration of potential energy surfaces and non-adiabatic dynamics confirm a higher intersystem crossing rate for 5-formyluracil, whereas the kinetic models evidence different equilibria in the excited states for both compounds

The Dipeptide H-Trp-Glu-OH Shows Highly Antagonistic Activity against PPARγ: Bioassay with Molecular Modeling Simulation

ChemBioChem ◽  
2005 ◽  
Vol 7 (1) ◽  
pp. 74-82 ◽  
Author(s):  
Fei Ye ◽  
Zhen-Shan Zhang ◽  
Hai-Bin Luo ◽  
Jian-Hua Shen ◽  
Kai-Xian Chen ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Antagonistic Activity ◽  
Modeling Simulation

Co-primary thermolysis molecular modeling simulation of lignin and subbituminous coal via a reactive coarse-grained simplification

2012 ◽  
Vol 95 ◽  
pp. 101-111 ◽  
Author(s):  
Josep O. Pou ◽  
Yesica E. Alvarez ◽  
Justin K. Watson ◽  
Jonathan P. Mathews ◽  
Sarma Pisupati
Keyword(s):  
Molecular Modeling ◽  
Coarse Grained ◽  
Modeling Simulation

Molecular modeling, simulation and virtual screening of ribosomal phosphoprotein P1 from Plasmodium falciparum

2014 ◽  
Vol 343 ◽  
pp. 113-119 ◽  
Author(s):  
Sweta Kumari ◽  
Arumugam Mohana Priya ◽  
Sajitha Lulu ◽  
Mohammad Tauqueer
Keyword(s):  
Plasmodium Falciparum ◽  
Molecular Modeling ◽  
Virtual Screening ◽  
Modeling Simulation

scholarly journals Multicomponent Domino Synthesis, Anticancer Activity and Molecular Modeling Simulation of Complex Dispirooxindolopyrrolidines

Molecules ◽  
2018 ◽  
Vol 23 (5) ◽  
pp. 1094 ◽  
Author(s):  
Natarajan Arumugam ◽  
Abdulrahman Almansour ◽  
Raju Suresh Kumar ◽  
Periyasami Govindasami ◽  
Dhaifallah Al-thamili ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Anticancer Activity ◽  
Modeling Simulation

Molecular modeling simulation and experimental measurements to characterize chitosan and poly(vinyl pyrrolidone) blend interactions

2008 ◽  
Vol 46 (12) ◽  
pp. 1258-1264 ◽  
Author(s):  
Krit Suknuntha ◽  
Vimon Tantishaiyakul ◽  
Visit Vao-Soongnern ◽  
Youssef Espidel ◽  
Terrence Cosgrove
Keyword(s):  
Molecular Modeling ◽  
Vinyl Pyrrolidone ◽  
Experimental Measurements ◽  
Modeling Simulation ◽  
Poly Vinyl Pyrrolidone
Sign in / Sign up

Export Citation Format

Share Document