Luis Rincon

Proud to share our last work published in JPCA. Thanks to the collaborators from QCT-USFQ and UNAL Colombia. On the Interplay between Nuclear–Nuclear Repulsion and the Electronic Components of the Reaction Force | The Journal of Physical Chemistry A pubs.acs.org/doi/10.1021/ac…

@javialra97 @LatinXChem Hola Javier. Excellent work, congratulations. I have a question about how you describe the quantum resonance parameter B of the valence bond reactivity model; for me, this parameter is critical for accurately predicting reaction barriers.

Hi @LatinXChem! I am happy to share my work "Learning reaction barriers with on-the-fly generation of informative reaction representation: Hydrogen Atom Transfer reactions as a case study" 🇨🇺🇫🇷 #LatinXChem24 #LatinXChemComp #Comp033 More info in the 🧵:

@1JELC1 @LatinXChem Hola Juan, excelente trabajo. Por lo que entiendo la herramienta que desarrollaron en este momento solo calcula los descriptores. Que ventajas podrías mencionar comparado con otras herramientas similares.

Hi @LatinXChem, presenting my work ‘DFT-ChemDescriptors: Una herramienta para el cálculo de descriptores cuánticos y su aplicación en QSAR’ at #LatinXChem24 #LatinXChemComp #Comp178 @LatinXChem #DFT #QSAR

@Cisrh7 @LatinXChem Hola Israel. nice work. In addition to Tanimoto similarity, you investigate various similarity indices. How sensitive is the SMART to the similarity score used?

Hi @LatinXChem , presenting MAYA a tool designed to automatically construct a chemical multiverse at #LatinXChem24 #LatinXChemComp #Comp118 doi.org/10.26434/chemr… github.com/IsrC11/MAYA.git

@CAPjaramillo @LatinXChem @insilicoRG @MYCombariza @AldoCombariza Hola Carlos. Cool work. According to the conclusions, initial libraries play an important role in the AI component; this can be addressed by including extra descriptors rather than a big collection of fragments.

Hi @LatinXChem, presenting my work "AI-Guided Design of Electron Transfer MALDI Matrices For Analyzing Small Labile and Unstable Compounds" at #LatinXChem2024 #LatinXChemComp #Comp168 Research Groups: @insilicoRG and GIFTEX-UIS @MYCombariza @AldoCombariza

@LuisIPR @LatinXChem Hola Luis. Very good job. Two questions: (1) why not use a decision tree technique, which I believe is better suited to the data mining aim of the work; and (2) in the conclusion, you propose exploring other metrics; do you have any in mind?

Hi @LatinXChem, this is my work ‘Chemical reactivity of sulfur compounds present in crude oil: A CDFT and ML approach’ at #LatinXChem24 #LatinXChemComp #Comp051

@LuisOrt42601377 @LatinXChem @theochemmerida Hola Luis. Beautiful work. The approaches provided suggest a combination of a genetic algorithm and local optimizer. In the genetic algorithm, what does a chromosome represent in the chemical universe, and what type of local optimizer is used? Congrat.

@rafaelcpii93 @LatinXChem Hello, Rafael. Nice work. How can you assess the quality of surface hopping or diagnose problems?

Hi @LatinXChem, presenting my work ‘Quantum dynamics from classical trajectories’ at #LatinXChem24 #LatinXChemComp #comp004 #nonadiabatic #dynamics #surfacehopping #FSSH #NewtonX.

@wilson16536333 @LatinXChem Hello Wilson, impressive results. Can you elaborate on the theoretical/computational methods used to estimate entropic terms, and what are the errors in these terms?

Hi @LatinXChem, presenting my work ‘Protein adsorption mediated by silica binding peptide on silica-like surface model via thermodynamic simulations’ at #LatinXChem24 #LatinXChemComp #Comp094.

@AshleyQuarks @LatinXChem @Izxle Hola Ashley, very interesting work, why was the the Mayr scale revisited? Its necessary.

Hi, @LatinXChem, glad to present my work "Mayr's Scale Revisited", hope you like it! #DTF #MachineLearning #ASE #Python #CDFT #Mayr #LatinXChem24 #LatinXChemComp #Comp193

@Vivianarv02 @LatinXChem @ctcgunab Hola Viviana, very interesting work. According to your results, the studied systems do not display double aromaticity based on ring current analysis. In this regard, what you would expect to see in the magnetic ring current if double aromatic systems exist.

Hi @LatinXChem, presenting my work "Aromaticity in the Series E(BeH)x+ (E = B, C and N, n = 5or 6, x=1 or 2):A Different View of the Magnetic Ring Current " #LatinXChem24 #LatinXChemComp #Comp107 @ctcgunab

@JosGParra1 Saludos estimado Jose, un abrazo

@lrincon66 Excelente profesor Luis. Un gran abrazo

I'm excited to be a judge at #LatinXChem24 this year in the #LatinXChemComp area. Don't pass up this chance. See your work on October 14-15.

@AxelAdrinS23507 @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT Hi @AxelAdrinS23507, interesting, why is Etravirine used? You think of other inhibitors.

Hi @LatinXChem ! I´m proud to present my work titled as Repositioning of Etravirine as a Potential CK1ε Inhibitor by Virtual Screening at #LatinXChem23 at the category #LatinXChemComp #Comp029 @digital_rsc @PCCP @ChemRxiv @LufacIDT

@TimothyRawlin14 @LatinXChem Hi @TimothyRawlin14, what software do you use to run MD simulations?

Hi @LatinXChem presenting my work on Elucidation of Collagen Amino acid interactions with metals (B, Ni) encapsulated graphene/PEDOT material: insight from DFT calculations and MD simulation. #LatinXChem23 #LatinXChemComp #comp031 #Journalofmolecularliquids

@lexinc_ @LatinXChem @GroupQuintana @NIGMS @digital_rsc @PCCP @ChemRxiv @LufacIDT Hi @lexinc_. Very nice work. Why do you believe the extended similarity index performs better in clustering?

👋@LatinXChem, presenting my work🔎"Molecular Dynamics Analysis with N-ary Clustering Ensembles (MDANCE), a novel clustering package based on extended similarity". @GroupQuintana @NIGMS #LatinXChemComp @digital_rsc @PCCP @ChemRxiv @LufacIDT

@Jav_Oller @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT Hi @Jav_Oller, excellent work. How do you intend to investigate changes in local nucleophilicity and electrophilicity?

Hi @LatinXChem, presenting my work "Connection between nuclear and electronic Fukui functions beyond frontier molecular orbitals" at #LatinXChem23 #LatinXChemComp #Comp137 @digital_rsc, @PCCP, @ChemRxiv, @LufacIDT #DFT

@wilson16536333 @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT Hi @wilson1653633. Interesting work. In place of umbrella sampling, you can employ metadynamics in your simulations.

Hi @LatinXChem, It's a pleasure to present my work ‘Parametrization of non-specific interactions for protein adsorption on SiO2 surface’ at #LatinXChem23 #LatinXChemComp #Comp090 @digital_rsc @PCCP @ChemRxiv @LufacIDT.

@joshie2556 Hola @joshie2556, the work is quite fascinating. Do you notice any patterns in the affinity based on the shapes of molecular fragments?

Hi @LatinXChem , presenting my work #LatinXChem23 #LatinXChemComp #Comp087 @digital_rsc , @PCCP , @ChemRxiv , @LufacIDT .

@fersaldivar11 @LatinXChem @difacquim @gabrielnavarret Hola Fernanda. The work is quite fascinating. What is the most important aspect of your methodology? You model the binding site using homology modeling?