Unlabelled: Phenotypic plasticity is a recognized mechanism driving therapeutic resistance in patients with prostate cancer. Although underlying molecular causations driving phenotypic plasticity have been identified, therapeutic success is yet to be achieved. To identify putative master regulator transcription factors (MR-TF) driving phenotypic plasticity in prostate cancer, this work utilized a multiomic approach using genetically engineered mouse models of prostate cancer combined with patient data to identify MYB proto-oncogene like 2 (MYBL2) as a significantly enriched transcription factor in prostate cancer exhibiting phenotypic plasticity.
View Article and Find Full Text PDFThe dog serves as a key translational model in cancer immunotherapy. Understanding the T cell receptor (TCR) repertoire is needed for various cancer immunotherapies. Compared to humans where >300 million TCRs have been identified, <100 canine TCRs are reported.
View Article and Find Full Text PDFBackground: About 20% of breast cancers in humans are basal-like, a subtype that is often triple-negative and difficult to treat. An effective translational model for basal-like breast cancer is currently lacking and urgently needed. To determine whether spontaneous mammary tumors in pet dogs could meet this need, we subtyped canine mammary tumors and evaluated the dog-human molecular homology at the subtype level.
View Article and Find Full Text PDFBackground: About 20% of breast cancers in humans are basal-like, a subtype that is often triple negative and difficult to treat. An effective translational model for basal-like breast cancer (BLBC) is currently lacking and urgently needed. To determine if spontaneous mammary tumors in pet dogs could meet this need, we subtyped canine mammary tumors and evaluated the dog-human molecular homology at the subtype level.
View Article and Find Full Text PDFSpontaneous canine cancers are valuable but relatively understudied and underutilized models. To enhance their usage, we reanalyze whole exome and genome sequencing data published for 684 cases of >7 common tumor types and >35 breeds, with rigorous quality control and breed validation. Our results indicate that canine tumor alteration landscape is tumor type-dependent, but likely breed-independent.
View Article and Find Full Text PDFMethylamine (MMA) is one of the simplest amines, and the vibrational spectra of its dimer have recently been obtained experimentally. The vibrational spectra of NH stretch modes were well resolved, but the complex features of the CH group could not be fully accounted for even with the assistance of ab initio molecular dynamics (AIMD) with various density functional methods. In this study, we carried out anharmonic vibrational calculations on MMA clusters up to tetramers using MP2/aug-cc-pVDZ to examine vibrational coupling among CH/NH and compute the vibrational spectra of these clusters between 2800 and 3500 cm.
View Article and Find Full Text PDFThe potential energy surface (PES), structures and thermal properties of methanol clusters (MeOH) with n = 8-15 were explored by replica-exchange molecular dynamics (REMD) simulations with an empirical model and refined using density functional theory (DFT) methods. For a given size, local minima structures were sampled from REMD trajectories and archived by a newly developed molecular database via a two-stage clustering algorithm (TSCA). Our TSCA utilizes both the topology of O-HO hydrogen bonding networks and the similarity of the shapes to filter out duplicates.
View Article and Find Full Text PDFPhys Chem Chem Phys
November 2016
Fermi resonance between the N-H stretching (ν and ν) and the overtone of N-H bending (2ν) in ammonia has hindered the interpretation and assignments of experimental spectra of small ammonia clusters. In this work, we carried out anharmonic vibrational calculations using MP2/aug-cc-pVDZ to examine the vibrational spectra of (NH) with a focus on the size evolution. The enhancement of hydrogen bond strength due to cooperative effects will cause ν and ν to red-shift and blue-shift, respectively, when the size of the cluster increases.
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