AI Article Synopsis
Article Abstract
The fully analytic first and second derivatives of the energy in the frozen domain formulation of the fragment molecular orbital (FMO) were developed and applied to locate transition states and determine vibrational contributions to free energies. The development is focused on the frozen domain with dimers (FDD) model. The intrinsic reaction coordinate method was interfaced with FMO. Simulations of IR and Raman spectra were enabled using FMO/FDD by developing the calculation of intensities. The accuracy is evaluated for S(N)2 reactions in explicit solvent, and for the free binding energies of a protein-ligand complex of the Trp cage protein (PDB: 1L2Y ). FMO/FDD is applied to study the keto-enol tautomeric reaction of phosphoglycolohydroxamic acid and the triosephosphate isomerase (PDB: 7TIM ), and the role of amino acid residue fragments in the reaction is discussed.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/acs.jctc.5b00277 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Semantic segmentation models with frozen weights for railway track detection.
Sci Prog
January 2024
Department of Railroad Electrical and Electronic Engineering, Korea National University of Transportation, Uiwang-si, Korea.
In recent years, the application of pretrained models in specialized domains has become increasingly important. Traditionally, adapting these models involved fine-tuning their parameters and structures through retraining. However, these fine-tuning methods can be inefficient, particularly when addressing data from specific domains or when modifications are needed in the lower layers of large-scale pretrained models.
View Article and Find Full Text PDFBiopreservation in Agriculture and Food Systems: A Summary of Ethical Issues.
J Law Med Ethics
December 2024
LOUISIANA STATE UNIVERSITY, BATON ROUGE, LOUISIANA, USA.
Biomedical research on advanced cryopreservation has spillover effects on innovation in the food and agricultural sector. Advanced biopreservation technology has three key domains of impact in the food system: (1) improving efficiencies in storage and utilization of gametes and organoids for plant and animal breeding; (2) isochoric methods for preservation of fresh food products; and (3) in biorepositories for storage of genetic resources for agriculturally significant plants and livestock species.
View Article and Find Full Text PDFUltra-durable photothermal anti-/de-icing superhydrophobic coating with water droplets freezing from the outside in.
J Colloid Interface Sci
December 2024
Key Laboratory of Advanced Technologies of Materials, Ministry of Education, School of Materials Science and Engineering, Southwest Jiaotong University, Chengdu 610031, China.
In low-temperature, high-humidity environments, the condensation of water vapor within microstructures can initiate a detrimental cycle of hydrophobic failure, high-adhesion ice formation, and microstructural degradation, thereby limiting the practical application of superhydrophobic coatings in anti-icing and de-icing technologies. Therefore, enhancing the hydrophobic stability and mechanical durability of these coatings under such conditions is imperative. This study presents a novel approach where rigid FeO nanoparticles are encapsulated within porous diatomaceous earth (DME) and combined with high-adhesion acrylic resin (AR), resulting in a superhydrophobic photothermal coating that possesses both active and passive de-icing capabilities, fabricated through a straightforward one-step spraying technique.
View Article and Find Full Text PDFSemen extender triggers a mild physiological inflammatory response in the uterus without disrupting sperm-uterine immune crosstalk in vitro in cattle.
J Reprod Dev
December 2024
Global Agromedicine Research Center (GAMRC), Obihiro University of Agriculture and Veterinary Medicine, Obihiro 080-8555, Japan.
Artificial insemination (AI) in cattle involves introducing frozen-thawed sperm, a minimal amount of seminal plasma, and a significant volume of semen extender (SE) into the uterus. Previous studies have demonstrated that sperm interacts with bovine endometrial epithelia via TLR 2/1, triggering a weak inflammatory response to clear the endometrium. This study investigated the impact of the major component of the insemination dose, egg yolk-based SE, on the uterine immune response in vitro.
View Article and Find Full Text PDFHigh rates of MHC mismatches in HLA matched unrelated donor/recipient pairs and potential impact on hematopoietic cell transplant outcome.
Hum Immunol
December 2024
Diagnostic Laboratories and Blood Research Institute, Versiti, Milwaukee, WI, USA. Electronic address:
Introduction: Donors for patients requiring hematopoietic cell transplant (HCT) are selected based on matching genetic sequences encoding the antigen recognition domain of specific HLA loci. However, differences in transplant outcomes in fully matched unrelated HCT compared with sibling HCT suggest that other genetic regions within the major histocompatibility complex (MHC) may contribute to HCT outcomes.
Methods: We sequenced the non-classical MHC loci (NCML) HLA-E, -F, -G, -H, MICA and MICB on a well-characterized retrospective cohort of 157 unrelated donor/recipient HCT pairs to determine the extent of MHC mismatching in matched pairs.
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!