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cell2mol:encoding chemistry to interpret crystallographic data

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npj Computational Materials 2022年第1期8卷 1787-1794页

作者： Sergi vela Ruben Laplaza Yuri Cho Clémence Corminboeuf Laboratory for Computational Molecular Design(LCMD) Institute of Chemical Sciences and Engineering(ISIC)École Polytechnique Fédérale de Lausanne(EPFL)CH-1015LausanneSwitzerland National Centre for Computational Design and Discovery of Novel Materials(NCCR MARVEL) Ecole Polytechnique Fédérale de Lausanne1015LausanneSwitzerland National Centre for Competence in Research“Sustainable chemical processes through catalysis(NCCR Catalysis)” École Polytechnique Fédérale de Lausanne1015LausanneSwitzerland

The creation and maintenance of crystallographic data repositories is one of the greatest data-related achievements in *** such as the Cambridge Structural Database host what is likely the most diverse collection of synthesizable *** properly mined,they could be the basis for the large-scale exploration of new regions of the chemical space using quantum chemistry(QC).Yet,it is currently challenging to retrieve all the necessary information for QC codes based exclusively on the available structural data,especially for transition metal *** overcome this limitation,we present cell2mol,a software that interprets crystallographic data and retrieves the connectivity and total charge of molecules,including the oxidation state(OS)of metal *** demonstrate that cell2mol outperforms other popular methods at assigning the metal OS,while offering a comprehensive interpretation of the unit *** code is made available,as well as reliable QC-ready databases totaling 31k transition metal complexes and 13k ligands that contain incomparable chemical diversity.

关键词： offering overcome properly

Reactivity of Indoles through the Eyes of a Charge-Transfer Partitioning Analysis

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物理化学学报 2018年第6期34卷 692-698页

作者： OROZCO-VALENCIA Ulises GáZQUEZ José L. vela Alberto Departamento de Quimica Centro de Investigacion y de Estudios Avanzados Av. Instituto Politecnico Nacional 2508 Colonia San Pedro Zacatenco Ciudad de Mexico 07360 Mexico. Departamento de Quimica Universidad Autonoma Metropolitana-Iztapalapa

A global and local charge transfer partitioning model,based on the cornerstone theory developed by Robert *** and Robert ***,which introduces two charge transfer channels(one for accepting electrons(electrophilic) and another for donating(nucleophilic)),is applied to the reaction of a set of indoles with 4,*** global analysis indicates that the prevalent electron transfer mechanism in the reaction is a nucleophilic one on the indoles,i.e.,the indoles under consideration transfer electrons to 4,*** the reactivity descriptorswith exchange-correlation functionals including exact exchange(global hybrids) yields slightly better correlations than those obtained with generalized gradient-approximated functionals;however,the trends are *** the trend obtained with the number of electrons donated by the indoles,and predicted by the partitioning model,with that observed experimentally based on the measured rate constants,we propose that the number of electrons transferred through this channel can be used as a nucleophilicity scale to order the reactivity of indoles towards 4,*** approach to obtain reactivity scales has the advantage of depending on the intrinsic properties of the two reacting species;therefore,it opens the possibility that the same group of molecules may show different reactivity trends depending on the species with which they are *** local model allows systematic incorporation of the reactive atoms based on the their decreasing condensed Fukui functions,and the correlations obtained by increasing the number of reactive atoms participating in the local analysis of the transferred nucleophilic charge improve,reaching an optimal correlation,which in the present case indicates keeping three atoms from the indoles and two from 4,*** atoms selected by this procedure provide valuable information about the local reactivity of the indoles.W

关键词： Chemical reactivity Conceptual DFT Charge transfer Nucleophilicity Indoles Transition state prediction

Evaluation of conflict-resolution policies on controller taskload

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Chinese Journal of Aeronautics 2021年第5期34卷 315-330页

作者： Adan Ernesto vela William SINGHOSE Karen FEIGH John-Paul CLARKE Eric FERON Department of Industrial Engineering and Management System University of Central FloridaOrlandoFL 32816USA George W.Woodruff School of Mechanical Engineering Georgia Institute of TechnologyAtlantaGA 30332USA Daniel Guggenheim School of Aerospace Engineering Georgia Institute of TechnologyAtlantaGA 30332USA

In an effort to maintain safety while satisfying growing air traffic demand,air navigation service providers are considering the inclusion of advisory systems to identify potential conflicts and propose resolution commands for the air traffic controller to verify and issue to *** understand the potential workload implications of introducing advisory conflict-detection and resolution tools,this paper examines a metric of controller taskload:how many resolution commands an air traffic controller issues under the guidance of an advisory *** a simulation study,the research presented here evaluates how the underlying protocol of a conflict-resolution tool affects the controller taskload(system demands)associated with the conflict-resolution process,and implicitly the controller workload(physical and psychological demands).Ultimately,evidence indicates that there is significant flexibility in the design of conflict-resolution algorithms supporting an advisory system.

关键词： Air traffic control Air traffic management Conflict detection and resolution Decision-support tools Simulation analysis

Re-evaluating the importance of carbohydrates as regenerative biomaterials

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Regenerative Biomaterials 2019年第1期6卷 1-12页

作者： Heidi F.Oldenkamp Julia E.vela Ramirez Nicholas A.Peppas Institute for Biomaterials Drug Deliveryand Regenerative Medicine McKetta Department of Chemical Engineering Department of Biomedical Engineering Department of Pediatrics Dell Medical School Department of Surgery and Perioperative Care Dell Medical School Division of Molecular Pharmaceutics and Drug Delivery College of PharmacyThe University of Texas at AustinAustinTX 78712USA

Introduction Carbohydrates are the most abundant natural biomaterials in the *** interacting with cells of a variety of levels,they take part in essential functions of organisms including cellular communication,inflammation,infection development and *** carbohydrate–cell interactions occur on a variety of levels through glycoconjugates such as glycolipids,glycosaminoglycans(GAGs),glycoproteins and proteoglycans[1–4].The roles of carbohydrates in biological systems pose them as some of the most sought-after *** use of these multifaceted molecules provides the opportunity to tailor desired responses depending on the target application[1–5].

关键词： carbohydrate regenerative biomaterials polysaccharide tissue engineering

Thermodynamic Dual Descriptor

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物理化学学报 2018年第6期34卷 683-691页

作者： FRANCO-PéREZ Marco GáZQUEZ José L. AYERS Paul W. vela Alberto Departamento de Quimica Universidad Aut6noma Metropolitana-Iztapalapa Av. San Rafael Atlixco 186 Ciudad de Mexico 09340 Mexico. Department of Chemistry McMaster University Hamilton Ontario L8S 4M1 Canada. Departamento de Quimica Centro

A new definition of the dual descriptor,namely,thethermodynamic dual descriptor,is developed within the grand canonicalpotential *** new definition is formulated to describe the same △f_r(r)=β/2C[f^+(r)-f^-(r)](C>0) physical phenomenon as the original definition proposed by Morell,Grand,and Toro-Labbé(***.A2005,109,205),which is characterized by a second-order response of the electron density towards an electron *** formulate the new definition,we performed two successive partial derivatives of the average electron density,one with respect to the average number of electrons,and the other with respect to the chemical potential of the electron *** the derivative is expressed in terms of the three-state ensemble model,in the regime of low temperatures up to temperatures of chemical interest,one finds that the thermodynamic dual descriptor can be expressed as?f_T(r)=(β/2)C[f^+(r)-f^-(r)],whereβ=1/k_BT,Cis a global quantity that depends on the temperature and global electronic properties of the molecule(the first ionization potential and the electron affinity),C=1 for systems with zero fractional charge,and C=C_ω>0(albeit very close to zero)for systems with nonzero fractional charge,,and f^+(r)and f^-(r)are the nucleophilic and electrophilic Fukui functions,*** quantity within the square brackets is the original definition of the dual *** the local terms(the ones containing regioselectivity information)are equal to those of the dual descriptor,?f_T(r)has the same regioselectivity information,multiplied by the global quantity(β/2)*** implies that the regioselectivity information contained in the original dual descriptor is preserved at all temperatures different from zero,and for any value of C>*** of the most important features of this new definition is that it avoidsthe undesired Dirac delta behavior observed when the second order partial derivative of the average density is taken with respect to the average

关键词： Dual descriptor Chemical stability Finite temperature chemical reactivity theory Fractional average number of electrons Amphiphilicity

Bayesian optimization with active learning of design constraints using an entropy-based approach

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npj Computational Materials 2023年第1期9卷 1866-1879页

作者： Danial Khatamsaz Brent vela Prashant Singh Duane D.Johnson Douglas Allaire Raymundo Arróyave J.Mike Walker’66 Department of Mechanical Engineering Texas A&M UniversityCollege StationTX 77843USA Department of Materials Science and Engineering Texas A&M UniversityCollege StationTX 77843USA Ames Laboratory U.S.Department of EnergyIowa State UniversityAmesIA 50011USA Department of Materials Science&Engineering Iowa State UniversityAmesIA 50011USA Department of Industrial and Systems Engineering Texas A&M UniversityCollege StationTX 77843USA

The design of alloys for use in gas turbine engine blades is a complex task that involves balancing multiple objectives and *** alloys must be ductile at room temperature and retain their yield strength at high temperatures,as well as possess low density,high thermal conductivity,narrow solidification range,high solidus temperature,and a small linear thermal expansion *** Integrated Computational Materials Engineering(ICME)methods are not sufficient for exploring combinatorially-vast alloy design spaces,optimizing for multiple objectives,nor ensuring that multiple constraints are *** this work,we propose an approach for solving a constrained multi-objective materials design problem over a large composition space,specifically focusing on the Mo-Nb-Ti-V-W system as a representative Multi-Principal Element Alloy(MPEA)for potential use in next-generation gas turbine *** approach is able to learn and adapt to unknown constraints in the design space,making decisions about the best course of action at each stage of the *** a result,we identify 21 Pareto-optimal alloys that satisfy all *** proposed framework is significantly more efficient and faster than a brute force approach.

关键词： alloys solidification alloy

Analysis of the factors affecting LiDAR DTM accuracy in a steep shrub area

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International Journal of Digital Earth 2011年第6期4卷 521-538页

作者： J.Estornell L.A.Ruiz B.vela´zquez-Martı´ T.Hermosilla Departamento de Ingenierı´a Cartogra´fica Geodesia y Fotogrametrı´aUniversidad Polite´cnica de ValenciaCamino de Vera s/nValencia 46022Spain Departamento de Ingenierı´a Rural y Agroalimentaria Universidad Polite´cnica de ValenciaValenciaSpain

The creation of a quality Digital Terrain Model(DTM)is essential for representing and analyzing the Earth in a digital *** continuous improvements in the acquisition and the potential of airborne Light Detection and Ranging(LiDAR)data are increasing the range of applications of this technique to the study of the Earth *** aim of this study was to determine the optimal parameters for calculating a DTM by using an iterative algorithm to select minimum elevations from LiDAR data in a steep mountain area with shrub *** parameters were:input data type,analysis window size,and height *** effects of slope,point density,and vegetation on DTM accuracy were also *** results showed that the lowest root mean square error(RMSE)was obtained with an analysis window size of 10 m,5 m,and 2.5 m,rasterized data as input data,and height thresholds equal to or greater than 1.5 *** parameters showed a RMSE of 0.19 *** terrain slope varied from 010%to 5060%,the RMSE increased by 0.11 *** RMSE decreased by 0.06 m when point density was increased from 4 to 8 points/m2,and increased by 0.05 m in dense vegetation areas.

关键词： LiDAR digital earth Digital Terrain Model(DTM) filtering 3-D representation

Subclavian Impella 5.0 to the rescue in a non-ST elevation myocardial infarction patient requiring unprotected left main rotablation: A case report

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World Journal of Cardiology 2020年第4期12卷 155-160页

作者： Vasileios Panoulas María Monteagudo-vela Konstantinos Kalogeras Andre Simon Department of Cardiology Harefield HospitalRoyal Brompton and Harefield NHS Foundation TrustLondon UB96JHUnited Kingdom Cardiovascular Sciences National Heart and Lung InstituteImperial CollegeLondon SW72BUUnited Kingdom Department of Cardiothoracic Transplantation and Mechanical Circulatory Support Harefield HospitalRoyal Brompton and Harefield NHS Foundation TrustLondon UB96JHUnited Kingdom

BACKGROUND Often in patients with significant three-vessel or left main disease there is coexistent significant peripheral disease rendering them poor candidates for percutaneous left ventricular support during *** on the management of such cases is *** SUMMARY We describe a case of such a patient with critical distal left main disease and chronically occluded right coronary artery who presented with chest pain and a non-ST elevation myocardial infarction and had significantly impaired left ventricular *** the aid of our cardiothoracic surgeons a cut down subclavian Impella 5.0 was inserted and high risk rotablation percutaneous coronary intervention carried out *** This case highlights the need for cross-specialty collaborations in such high-risk cases were alternative access is needed for insertion of large bore mechanical circulatory support devices.

关键词： Impella Subclavian Rotablation Left main Percutaneous coronary intervention Case report

Moving beyond Wastewater:Perspectives on Environmental Surveillance of Infectious Diseases for Public Health Action in Low-Resource Settings

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Environment & Health 2024年第10期2卷 684-687页

作者： Jeseth Delgado vela Sarah E.Philo Joe Brown Mami Taniuchi Molly Cantrell Alexandra Kossik Maya Ramaswamy Sitara SR Ajjampur Fatma Z.Guerfali Rochelle H.Holm John Scott Meschke Maria Catherine B.Otero Amy J.Pickering Mahbubur Rahman Alexander G.Shaw Abhilasha Shrestha Kwanrawee Sirikanchana Vivi Maketa Tevuzula Rolf U.Halden Alexandria B.Boehm Kyle Bibby Department of Civil and Environmental Engineering Duke UniversityDurhamNorth Carolina 27710United States Department of Civil and Environmental Engineering and Earth Sciences University of Notre DameSouth BendIndiana 46556United States Department of Civil and Environmental Engineering University of Southern California Los AngelesCA 90007USA Department of Environmental Sciences and Engineering University of North Carolina at Chapel HillChapel HillNorth Carolina 27599United States Division of Infectious Diseases and International Health University of VirginiaCharlottesvilleVirginia 22903United States Waterborne Disease Prevention Branch U.S.Centers for Disease ControlAtlantaGeorgia 30329United States The Wellcome Trust Research Laboratory Christian Medical CollegeVellore 632004India Laboratory of Transmission Control and Immunobiology of Infections(LTCII)Institut Pasteur de TunisTunis-Belvédère 1002Tunisia UniversitéTunis El Manar Tunis 1002Tunisia Christina Lee Brown Envirome Institute School of MedicineUniversity of LouisvilleLouisvilleKentucky 40202United States Department of Environmental and Occupational Health Sciences School of Public HealthUniversity of WashingtonSeattleWashington 98195United States College of Medicine University of the Philippines ManilaManila 2801Philippines Department of Civil and Environmental Engineering University of CaliforniaBerkeleyBerkeleyCalifornia 94720United States Institute of Epidemiology Disease Control and Research(IEDCR)Dhaka 1212Bangladesh Department of Infectious Disease Epidemiology Imperial College LondonLondon SW72AZU.K. Division of Environmental and Occupational Health Sciences University of Illinois Chicago School of Public HealthChicagoIllinois 60612United States Research Laboratory of Biotechnology Chulabhorn Research InstituteBangkok 10210Thailand Department of Tropical Medicine University of KinshasaKinshasa/DR 63090201Congo School of Sustainable Engineering and the Built Environment Arizona State UniversityTempe

Although testing wastewater for public health surveillance has recently received significant attention in the United States,researchers and public health professionals have long realized the tremendous promise of environmental surveillance(ES),defined as tracking pathogens of interest in fecally contaminated surface waters,soil,or fomites,in low-resource settings for public health action.1,2 The power of ES in lowresource settings is most clearly illustrated with the over 30 years of well-established and standardized polio *** part of the Global Polio Eradication Initiative,the World Health Organization(WHO)has accredited 146 laboratories within the Global Polio Lab Network(GPLN).These facilities across 92 countries process over 8,000 wastewater or fecally contaminated surface water samples per year,in addition to over 220,000 stool samples annually.3 The data generated from the GPLN are closely linked to clear public health action related to targeted vaccination *** investment and adoption of ES for polio eradication efforts serves as a use-case for other targets of *** explore the current state of the field,the National Science Foundation-funded Research Coordination Network(RCN)on Wastewater Based Epidemiology for SARS-CoV-2 and Emerging Public Health Threats held a workshop in December 2023 to discuss the opportunities and challenges for ES in low-resource settings(Figure 1).Discussions during the workshop highlighted knowledge gaps,best-practices,target selection,academic/government/private partnerships and overall public health action and sustainability of these programs.

关键词： wastewater Wastewater annually