On the Combination of TDDFT with Molecular Dynamics: New Developments
نویسندگان
چکیده
José L. Alonso Departamento de F́ısica Teórica, Universidad de Zaragoza, Pedro Cerbuna 12, E-50009 Zaragoza (Spain); Instituto de Biocomputación y F́ısica de Sistemas Complejos (BIFI), Universidad of Zaragoza, Mariano Esquillor s/n, E-50018 Zaragoza (Spain). [email protected] Alberto Castro Instituto de Biocomputación y F́ısica de Sistemas Complejos (BIFI), Universidad of Zaragoza, Mariano Esquillor s/n, E-50018 Zaragoza (Spain). [email protected] Pablo Echenique Instituto de Qúımica F́ısica “Rocasolano”, CSIC, Serrano 119, E-28006 Madrid (Spain); Instituto de Biocomputación y F́ısica de Sistemas Complejos (BIFI), Universidad of Zaragoza, Mariano Esquillor s/n, E-50018 Zaragoza (Spain); Departamento de F́ısica Teórica, Universidad de Zaragoza, Pedro Cerbuna 12, E-50009 Zaragoza (Spain). [email protected] Angel Rubio Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Departamento de F́ısica de Materiales, Universidad del Páıs Vasco, E-20018 San Sebastián (Spain); Centro de F́ısica de Materiales CSIC-UPV/EHU-MPC and DIPC, E-20018 San Sebastián (Spain); Fritz-Haber-Institut der MaxPlanck-Gesellschaft, Faradayweg 4-6 , D-14195 Berlin-Dahlem, Germany [email protected]
منابع مشابه
Recent development of self-interaction-free time-dependent density-functional theory for nonperturbative treatment of atomic and molecular multiphoton processes in intense laser fields.
In this paper, we present a short account of some recent developments of self-interaction-free density-functional theory (DFT) and time-dependent density-functional theory (TDDFT) for accurate and efficient treatment of the electronic structure, and time-dependent quantum dynamics of many-electron atomic and molecular systems. The conventional DFT calculations using approximate and explicit exc...
متن کاملThree new scorpion chloride channel toxins as potential anti-cancer drugs: Computational prediction of the interactions with hMMP-2 by docking and Steered Molecular Dynamics Simulations
Scorpion venom is a rich source of toxins which have great potential to develop new therapeutic agents. Scorpion chloride channel toxins (ClTxs), such as Chlorotoxin selectively inhibit human Matrix Methaloproteinase-2 (hMMP-2). The inhibitors of hMMP-2 have potential use in cancer therapy. Three new ClTxs, meuCl14, meuCl15 and meuCl16, derived from the venom transcriptome of Iranian scorpion, ...
متن کاملThree new scorpion chloride channel toxins as potential anti-cancer drugs: Computational prediction of the interactions with hMMP-2 by docking and Steered Molecular Dynamics Simulations
Scorpion venom is a rich source of toxins which have great potential to develop new therapeutic agents. Scorpion chloride channel toxins (ClTxs), such as Chlorotoxin selectively inhibit human Matrix Methaloproteinase-2 (hMMP-2). The inhibitors of hMMP-2 have potential use in cancer therapy. Three new ClTxs, meuCl14, meuCl15 and meuCl16, derived from the venom transcriptome of Iranian scorpion, ...
متن کاملTime-dependent Density Functional Theoretical Methods for Treatment of Many-electron Molecular Systems in Intense Laser Fields
In this chapter, we review the recent new developments in time-dependent density functional (TDDFT) methods for treatment of dynamics of many-electron molecules in intense laser fields. We discuss some recent development of TDDFT with optimized effective potential (OEP) and self-interaction-correction (SIC) for many-electron systems which allows the use of orbital-independent single-particle lo...
متن کاملDesigning a new tetrapeptide to inhibit the BIR3 domain of the XIAP protein via molecular dynamics simulations
The XIAP protein is a member of apoptosis proteins family. The XIAP protein plays a central role in the inhibition of apoptosis and consists of three Baculoviral IAP Repeat domains. The BIR3 domain binds directly to the N-terminal of caspase-9 and therefore it inhibits apoptosis. N-terminal tetrapeptide region of SMAC protein can bind to BIR3, inhibit it and subsequently induce apoptosis. In th...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2011