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Cooperative RNA Polymerase Molecules Behavior on a Stochastic Sequence-Dependent Model for Transcription Elongation
(2013-02-21)
The transcription process is crucial to life and the enzyme RNA polymerase (RNAP) is the major component of the transcription machinery. The development of single-molecule techniques, such as magnetic and optical tweezers, ...
Non-inclusion complexes between riboflavin and cyclodextrins
(Wiley-BlackwellMalden, 2012)
A quantum-mechanics molecular-mechanics scheme for extended systems
(IOP Publishing, 2016-06)
We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car-Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for the treatment of periodic systems. In ...
Membrane targeting peptides toward antileishmanial activity: Design, structural determination and mechanism of interaction
(Elsevier B.V., 2017-11-01)
Background: Leishmaniasis threatens poor areas population worldwide, requiring new drugs less prone to resistance development. Antimicrobial peptides with antileishmanial activity are considered among fulfilling alternatives, ...
Computational Approach to the Discovery of Phytochemical Molecules with Therapeutic Potential Targets to the PKCZ Protein
(Bentham Science Publ Ltd, 2018-01-01)
Background: Head and neck squamous cell carcinoma (HNSCC) is one of the most common malignancies in humans and the average 5-year survival rate is one of the lowest among aggressive cancers. Protein kinase C zeta (PKCZ) ...
Efficient method to include nuclear quantum effects in the determination of phase boundaries
(Amer Inst PhysicsMelvilleEUA, 2012)
Bending energy of 2D materials: graphene, MoS2 and imogolite
(Royal Soc Chemistry, 2018)
The bending process of 2D materials, subject to an external force, is investigated, and applied to graphene, molybdenum disulphide (MoS2), and imogolite. For graphene we obtained 3.43 eV angstrom(2) per atom for the bending ...
Free energy of the concerted-exchange mechanism for self-diffusions in silicon
(Amer Physical SocCollege PkEUA, 1996)
Unravelling the interaction of piperlongumine with the nucleotide-binding domain of hsp70: A spectroscopic and in silico study
(2021-12-01)
Piperlongumine (PPL) is an alkaloid extracted from several pepper species that exhibits anti-inflammatory and anti-carcinogenic properties. Nevertheless, the molecular mode of action of PPL that confers such powerful ...