The recently introduced force field (FF) QMPFF3 is thoroughly validated in gas, liquid, and solid phases. For the first time, it is demonstrated that a physically well-grounded general purpose FF fitted exclusively to a comprehensive set of high level vacuum quantum mechanical data applied as it is to simulation of condensed phase provides high transferability for a wide range of chemical compounds. QMPFF3 demonstrates accuracy comparable with that of the FFs explicitly fitted to condensed phase data, but due to high transferability it is expected to be successful in simulating large molecular complexes.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1002/jcc.20884 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Nitrogen-modified reduced graphene oxide for serum enrichment of -glycans and MALDI-TOF MS-based identification of HCC biomarkers.
Analyst
January 2025
Phase I Clinical Trial Center, Beijing Shijitan Hospital, Capital Medical University, Beijing 100038, PR China.
Protein -glycosylation, as one of the most crucial post-translational modifications, plays a significant role in various biological processes. The structural alterations of -glycans are closely associated with the onset and progression of numerous diseases. Therefore, the precise and specific identification of disease-related -glycans in complex biological samples is invaluable for understanding their involvement in physiological and pathological processes, as well as for discovering clinical diagnostic biomarkers.
View Article and Find Full Text PDFRNA polymerase II (RNAPII) is regulated by sequence-specific transcription factors (TFs) and the pre-initiation complex (PIC): TFIIA, TFIIB, TFIID, TFIIE, TFIIF, TFIIH, Mediator. TFs and Mediator contain intrinsically-disordered regions (IDRs) and form phase-separated condensates, but how IDRs control RNAPII function remains poorly understood. Using purified PIC factors, we developed a Real-time In-vitro Fluorescence Transcription assay (RIFT) for second-by-second visualization of RNAPII transcription at hundreds of promoters simultaneously.
View Article and Find Full Text PDFMolecular rotor-based fluorophores (RBFs) that are target-selective and sensitive to both polarity and viscosity are valuable for diverse biological applications. Here, we have designed next-generation RBFs based on the underexplored bimane fluorophore through either changing in aryl substitution or varying π-linkages between the rotatable electron donors and acceptors to produce red-shifted fluorescence emissions with large Stokes shifts. RBFs exhibit a twisted intramolecular charge transfer mechanism that enables control of polarity and viscosity sensitivity, as well as target selectivity.
View Article and Find Full Text PDFSynergistic Effect of Amino-Modified Co-MOF and APP on Improvement of the Fire Safety of the Rigid Polyurethane Foam.
ACS Omega
January 2025
School of Safety Science and Engineering, Anhui University of Science and Technology, Huainan, Anhui 232001, China.
The combustion of rigid polyurethane foam (RPUF) generates significant amounts of toxic and high-temperature smoke, which restricts its application. Here, an amino-modified Co-MOF (NH-Co-MOF) was synthesized and it was used in conjunction with ammonium polyphosphate (APP) to decrease the flammability of RPUF. We obtained the expected results: the fire safety of RPUF was greatly enhanced by the addition of NH-Co-MOF and APP.
View Article and Find Full Text PDFUnconventional Ferroelectric-Ferroelastic Switching Mediated by Non-Polar Phase in Fluorite Oxides.
Adv Mater
January 2025
Beijing National Center for Electron Microscopy and Laboratory of Advanced Materials, Department of Materials Science and Engineering, Tsinghua University, Beijing, 100084, China.
HfO/ZrO-based ferroelectrics present tremendous potential for next-generation non-volatile memory due to their high scalability and compatibility with silicon technology. Unlike the continuous polar layers in perovskite ferroelectrics, HfO/ZrO-based ferroelectrics are composed of alternating polar layers with oxygen shifts and non-polar spacers, which leads to a distinct ferroelectric switching mechanism. However, directly observing the switching process has been a big challenge due to the polymorph feature of nanoscale fluorites and the difficulty in in situ imaging on light elements.
View Article and Find Full Text PDFWant 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!