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Pep Español, Patrick B Warren
Dissipative particle dynamics (DPD) belongs to a class of models and computational algorithms developed to address mesoscale problems in complex fluids and soft matter in general. It is based on the notion of particles that represent coarse-grained portions of the system under study and allow, therefore, reaching time and length scales that would be otherwise unreachable from microscopic simulations. The method has been conceptually refined since its introduction almost twenty five years ago. This perspective surveys the major conceptual improvements in the original DPD model, along with its microscopic foundation, and discusses outstanding challenges in the field...
April 21, 2017: Journal of Chemical Physics
Didier Meulendijks, Linda M Henricks, Bart A W Jacobs, Abidin Aliev, Maarten J Deenen, Niels de Vries, Hilde Rosing, Erik van Werkhoven, Anthonius de Boer, Jos H Beijnen, Caroline M P W Mandigers, Marcel Soesan, Annemieke Cats, Jan H M Schellens
BACKGROUND: We investigated the predictive value of dihydropyrimidine dehydrogenase (DPD) phenotype, measured as pretreatment serum uracil and dihydrouracil concentrations, for severe as well as fatal fluoropyrimidine-associated toxicity in 550 patients treated previously with fluoropyrimidines during a prospective multicenter study. METHODS: Pretreatment serum concentrations of uracil and dihydrouracil were measured using a validated LC-MS/MS method. The primary endpoint of this analysis was global (any) severe fluoropyrimidine-associated toxicity, that is, grade ⩾3 toxicity according to the NCI CTC-AE v3...
April 20, 2017: British Journal of Cancer
Marwan Al-Hajeili, Anthony F Shields, Jimmy J Hwang, Raymond C Wadlow, John L Marshall
Recent improvements in our understanding of the biology of colorectal cancer have led to the identification of several important prognostic and predictive markers of disease-associated risk and treatment response for the individual patient. Proper utilization of these biomarkers can enable physicians to tailor therapeutic strategies to maximize the likelihood of response and minimize treatment toxicity. In the management of colorectal cancer, tremendous progress has been made in the development of strategies for immune checkpoint inhibition; in refinement of agents and approaches used in targeted therapy; and in techniques for molecular subtyping of tumor samples that have identified patient subgroups with clinically relevant cellular differences potentially affecting clinical management and treatment outcome...
April 15, 2017: Oncology (Williston Park, NY)
Michèle Boisdron-Celle, Jean Philippe Metges, Olivier Capitain, Antoine Adenis, Jean Luc Raoul, Thierry Lecomte, You Heng Lam, Roger Faroux, Claude Masliah, Anne Lise Poirier, Virginie Berger, Alain Morel, Erick Gamelin
We conducted a multicenter proof of concept phase II trial in patients with advanced colorectal cancer receiving FOLFIRI-cetuximab regimens to explore individual drug tailoring using pharmacogenetics and pharmacokinetics (PK) monitoring. Patients were stratified by their pharmacogenetic/phenotypic status: the irinotecan dose was adjusted according to the number of TA tandem repeats in the UGT1A1 promoter, while the 5-fluorouracil (5-FU) dose was initially adjusted according to dihydropyrimidine dehydrogenase (DPD) activity at initial screening (5-FU(ODPM Tox)) followed by PK-guided dose optimization (5-FU(ODPM Protocol))...
February 2017: Seminars in Oncology
Michele Boisdron-Celle, Olivier Capitain, Roger Faroux, Christophe Borg, Jean Philippe Metges, Marie Pierre Galais, Mehdi Kaassis, Jaafar Bennouna, Karine Bouhier-Leporrier, Eric Francois, Isabelle Baumgaertner, Véronique Guerin-Meyer, Oana Cojocarasu, Celia Roemer-Becuwe, Claire Stampfli, Ludovic Rosenfeld, Thierry Lecompte, Virginie Berger, Alain Morel, Erick Gamelin
5-Fluorouracil (5-FU)-based treatments can lead to early-onset severe (4%-5%) even fatal (0.3%) toxicities in patients with dihydropyrimidine dehydrogenase (DPD) deficiency. This multicenter prospective cohort study aimed to assess the clinical benefit of pretherapeutic screening for DPD deficiency using a multiparametric approach. Two parallel cohorts of patients treated with 5-FU-based chemotherapy for colorectal carcinoma were compared in a prospective nonrandomized study. In arm A, patients had DPD deficiency screening before treatment, whereas in arm B no pretherapy screening was performed...
February 2017: Seminars in Oncology
Rustam A Gumerov, Andrey A Rudov, Walter Richtering, Martin Möller, Igor I Potemkin
Amphiphilic arborescent block copolymers of two generations (G2 and G3) and polymer microgels, obtained via cross-linking of diblock copolymers, were studied in a selective solvent and at liquid interface via dissipative particle dynamics (DPD) simulations. Depending on the primary structure, single arborescent macromolecules in selective solvent can have both core-corona and multicore structures. Self-assembly of the G2, G3, and microgels in the selective solvent is compared with equivalent linear diblock copolymers...
April 10, 2017: ACS Applied Materials & Interfaces
Rakesh Vaiwala, Sameer Jadhav, Rochish Thaokar
An accurate time evolution of charged species having exponentially smeared out charge density (Slater type charge distribution) in dissipative particle dynamic (DPD) simulations necessitates the optimal choice of the Ewald splitting parameter (α), charge smearing length (λ), and real space cutoff (c) when the Ewald summation or its variant such as particle-particle particle-mesh or particle-mesh Ewald is employed for long range electrostatics. The present article offers the error estimates in the electrostatic energy and the force as a function of α and β(1/λ) on account of spherical truncation c in real space...
March 28, 2017: Journal of Chemical Physics
Yuqing Lin, Dingyi Pan, Jiaming Li, Lingxin Zhang, Xueming Shao
The Berendsen barostat from molecular dynamics simulation is applied in both standard dissipative particle dynamics (DPD) and many-body dissipative particle dynamics (MDPD) simulations. The original Berendsen barostat works well in (M)DPD simulation of a single-component system under constant pressure condition and in nonequilibrium dynamic processes. The partial Berendsen barostat is proposed for multi-component system simulation with (M)DPD. The displacement rescaling process of the Berendsen barostat is only applied on the particles outside the center region, acting as a pressure "boundary condition...
March 28, 2017: Journal of Chemical Physics
Yi Li, Mengtian Leng, Mengtan Cai, Lei Huang, Yuanwei Chen, Xianglin Luo
Polymeric micelles with pH response are considered as promising drug carriers for cancer therapy. In this study, copolymers methoxy-poly (ethylene glycol)-b-poly (ε-caprolactone)-b-poly (diethylaminoethyl methacrylate) (mPEG-PCL-PDEA) were designed and synthesized to investigate the relationship between number of pH responsive units and micelle properties. The structures of these copolymers were characterized by nuclear magnetic resonance, Fourier transform infrared, gel permeation chromatograph, differential scanning calorimetry and water contact angle...
March 24, 2017: Colloids and Surfaces. B, Biointerfaces
Senthil Kumar Velusamy, Vandana Sampathkumar, Dipti Godboley, Daniel H Fine
Experiments were designed to explore a prominent autoinducer-2 (AI-2) producing gene (luxS) related to colonization and survival of Aggregatibacter actinomycetemcomitans, a low abundance member of the indigenous flora, that forms a key component of the dysbiotic flora in localized aggressive periodontitis. The luxS gene was disrupted in a primate strain of A. actinomycetemcomitans prior to implantation into the oral cavity of Rhesus monkeys (Rh). The colonization efficiency of the luxS mutant (RhAa-VS4) was compared to the parental wild-type strain (RhAa3) (positive control) and a ltxA mutant (RhAa-VS2) (negative control)...
April 6, 2017: Molecular Oral Microbiology
Magnus Garbrecht, Bivas Saha, Jeremy L Schroeder, Lars Hultman, Timothy D Sands
Device failure from diffusion short circuits in microelectronic components occurs via thermally induced migration of atoms along high-diffusivity paths: dislocations, grain boundaries, and free surfaces. Even well-annealed single-grain metallic films contain dislocation densities of about 10(14) m(-2); hence dislocation-pipe diffusion (DPD) becomes a major contribution at working temperatures. While its theoretical concept was established already in the 1950s and its contribution is commonly measured using indirect tracer, spectroscopy, or electrical methods, no direct observation of DPD at the atomic level has been reported...
April 6, 2017: Scientific Reports
Koh Miura, Hiroshi Shima, Naoko Takebe, Julie Rhie, Kennichi Satoh, Yoichiro Kakugawa, Masayuki Satoh, Makoto Kinouchi, Kuniharu Yamamoto, Yasuhiro Hasegawa, Masaaki Kawai, Kousuke Kanazawa, Tsuneaki Fujiya, Michiaki Unno, Ryuichi Katakura
Sixty years since its introduction, 5-FU still forms the core of chemotherapy regimens for many types of malignancies. 5-FU is a time-dependent drug but is rapidly degraded in plasma by dihydropyrimidine dehydrogenase (DPD). Although originally developed in an intravenous form, 5-FU oral prodrugs were developed with the goal of improving efficacy and minimizing toxicity as well as to capitalize on the advantages of oral drug administration. The inactive 5-FU prodrug is gradually converted into the active form in the systemic circulation...
April 5, 2017: Expert Opinion on Drug Delivery
Erko Stackebrandt, David Smith
No abstract text is available yet for this article.
March 25, 2017: Archives of Microbiology
Yan Xiong, Jun Tan, Shenwen Fang, Chengjie Wang, Qing Wang, Jiayi Wu, Jie Chen, Ming Duan
In this work, a colorimetric methodology was developed for free chlorine determination by constructing a fiber-optic sensor (FOS) which was designed by using a small LED as light source and two silica fibers as light transmission elements. Then the FOS was integrated with the sequential injection lab-on-valve (SI-LOV) manifold to fabricate a FOS-SI-LOV system for free chlorine detection. The colorimetric determination was based on the reaction between N,N-diethyl-p-phenylenediamine (DPD) reagent and free chlorine, which would produce a chromophore showing maximum absorbance at 511 and 551nm and detected by a micro spectrometer detector...
May 15, 2017: Talanta
Mathilde Adsersen, Lau Caspar Thygesen, Anders Bonde Jensen, Mette Asbjoern Neergaard, Per Sjøgren, Mogens Groenvold
BACKGROUND: Specialised palliative care (SPC) takes place in specialised services for patients with complex symptoms and problems. Little is known about what determines the admission of patients to SPC and whether there are differences in relation to institution type. The aims of the study were to investigate whether cancer patients' admittance to SPC in Denmark varied in relation to sex, age and diagnosis, and whether the patterns differed by type of institution (hospital-based palliative care team/unit, hospice, or both)...
March 23, 2017: BMC Palliative Care
Esther González-López, Christian Gagliardi, Fernando Dominguez, Cristina Candida Quarta, F Javier de Haro-Del Moral, Agnese Milandri, Clara Salas, Mario Cinelli, Marta Cobo-Marcos, Massimiliano Lorenzini, Enrique Lara-Pezzi, Serena Foffi, Luis Alonso-Pulpon, Claudio Rapezzi, Pablo Garcia-Pavia
Aims: Wild-type transthyretin amyloidosis (ATTRwt) is mostly considered a disease predominantly of elderly male, characterized by concentric LV hypertrophy, preserved LVEF, and low QRS voltages. We sought to describe the characteristics of a large cohort of ATTRwt patients to better define the disease. Methods and results: Clinical findings of consecutive ATTRwt patients diagnosed at 2 centres were reviewed. ATTRwt was diagnosed histologically or non-invasively (LV hypertrophy ≥12 mm, intense cardiac uptake at 99mTc-DPD scintigraphy and AL exclusion)...
March 1, 2017: European Heart Journal
Gerard Milano
No abstract text is available yet for this article.
March 17, 2017: Annals of Oncology: Official Journal of the European Society for Medical Oncology
Anatoly V Berezkin, Florian Jung, Dorthe Posselt, Detlef M Smilgies, Christine M Papadakis
Mixtures of two diblock copolymers of very different lengths may feature both macro- and microphase separation; however, not much is known about the mechanisms of separation in diblock copolymer thin films. In the present work, we study thin films of mixtures of two compositionally symmetric block copolymers, both in the one-phase and in the two-phase state, combining coarse-grained molecular simulations (dissipative particle dynamics, DPD) with scattering experiments (grazing-incidence small-angle X-ray scattering, GISAXS)...
March 20, 2017: ACS Applied Materials & Interfaces
Christiane Chbib
LuxS (S-ribosylhomocysteinase; EC is an enzyme that catalyzes the cleavage of the thioether linkage in the catalytic pathway of S-ribosylhomocysteine (SRH) which produces homocysteine and 4,5-dihydroxy-2,3-pentanedione (DPD). DPD is the precursor of the signaling molecules known as autoinducer 2 (AI-2) responsible for the bacterial quorum sensing (QS) identified as cell to cell communication. Inhibitors of LuxS should be able to interfere with its catalytic pathway thus preventing the formation of the autoinducer molecules...
March 6, 2017: Bioorganic & Medicinal Chemistry Letters
Qian Nie, Shikshya Shrestha, Erin E Tapper, Colbren S Trogstad-Isaacson, Kelly J Bouchonville, Adam M Lee, Rentian Wu, Calvin R Jerde, Zhiquan Wang, Phillip A Kubica, Steven M Offer, Robert B Diasio
Dihydropyrimidine dehydrogenase (DPD; DPYD gene) variants have emerged as reliable predictors of adverse toxicity to the chemotherapy agent 5-fluorouracil (5-FU). The intronic DPYD variant rs75017182 has been recently suggested to promote alternative splicing of DPYD. However, both the extent of alternative splicing and the true contribution of rs75017182 to DPD function remain unclear. In the present study we quantified alternative splicing and DPD enzyme activity in rs75017182 carriers utilizing healthy volunteer specimens from the Mayo Clinic Biobank...
March 15, 2017: Clinical Pharmacology and Therapeutics
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