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Discovery of Most Stable Structures of Neutral and Anionic Phenylalanine through Automated Scanning of Tautomeric and Conformational Spaces.

Journal of chemical theory and computation

Keolopile ZG, Gutowski M, Haranczyk M.
PMID: 26589154
J Chem Theory Comput. 2013 Oct 08;9(10):4374-81. doi: 10.1021/ct400531a. Epub 2013 Sep 12.

We have developed a software tool for combinatorial generation of tautomers and conformers of small molecules. We have demonstrated it by performing a systematic search for the most stable structures of neutral and anionic phenylalanine (Phe) using electronic structure...

Intermolecular interactions between molecules in various conformational states: the dimer of oxalic acid.

The journal of physical chemistry. A

Keolopile ZG, Ryder MR, Gutowski M.
PMID: 24923870
J Phys Chem A. 2014 Sep 04;118(35):7385-91. doi: 10.1021/jp4125638. Epub 2014 Jun 25.

We considered stability of the dimer of oxalic acid. The global minimum energy structure identified by us is stabilized by two inter- and four intramolecular hydrogen bonds, whereas the most stable structure identified in previous studies is supported by...

Electron-driven acid-base chemistry: proton transfer from hydrogen chloride to ammonia.

Science (New York, N.Y.)

Eustis SN, Radisic D, Bowen KH, Bachorz RA, Haranczyk M, Schenter GK, Gutowski M.
PMID: 18276886
Science. 2008 Feb 15;319(5865):936-9. doi: 10.1126/science.1151614.

In contrast to widely familiar acid-base behavior in solution, single molecules of NH3 and HCl do not react to form the ionic salt, NH+4Cl-, in isolation. We applied anion photoelectron spectroscopy and ab initio theory to investigate the interaction...

Midrapidity antiproton-to-proton ratio in pp collisons at sqrt[s]=0.9 and 7 TeV measured by the ALICE experiment.

Physical review letters

Aamodt K, Abel N, Abeysekara U, Abrahantes Quintana A, Abramyan A, Adamová D, Aggarwal MM, Aglieri Rinella G, Agocs AG, Aguilar Salazar S, Ahammed Z, Ahmad A, Ahmad N, Ahn SU, Akimoto R, Akindinov A, Aleksandrov D, Alessandro B, Alfaro Molina R, Alici A, Almaráz Aviña E, Alme J, Alt T, Altini V, Altinpinar S, Andrei C, Andronic A, Anelli G, Angelov V, Anson C, Anticić T, Antinori F, Antinori S, Antipin K, Antończyk D, Antonioli P, Anzo A, Aphecetche L, Appelshäuser H, Arcelli S, Arceo R, Arend A, Armesto N, Arnaldi R, Aronsson T, Arsene IC, Asryan A, Augustinus A, Averbeck R, Awes TC, Aystö J, Azmi MD, Bablok S, Bach M, Badalà A, Baek YW, Bagnasco S, Bailhache R, Bala R, Baldisseri A, Baldit A, Bán J, Barbera R, Barnaföldi GG, Barnby LS, Barret V, Bartke J, Barile F, Basile M, Basmanov V, Bastid N, Bathen B, Batigne G, Batyunya B, Baumann C, Bearden IG, Becker B, Belikov I, Bellwied R, Belmont-Moreno E, Belogianni A, Benhabib L, Beole S, Berceanu I, Bercuci A, Berdermann E, Berdnikov Y, Betev L, Bhasin A, Bhati AK, Bianchi L, Bianchi N, Bianchin C, Bielcík J, Bielcíková J, Bilandzic A, Bimbot L, Biolcati E, Blanc A, Blanco F, Blanco F, Blau D, Blume C, Boccioli M, Bock N, Bogdanov A, Bøggild H, Bogolyubsky M, Bohm J, Boldizsár L, Bombara M, Bombonati C, Bondila M, Borel H, Borisov A, Bortolin C, Bose S, Bosisio L, Bossú F, Botje M, Böttger S, Bourdaud G, Boyer B, Braun M, Braun-Munzinger P, Bravina L, Bregant M, Breitner T, Bruckner G, Brun R, Bruna E, Bruno GE, Budnikov D, Buesching H, Buncic P, Busch O, Buthelezi Z, Caffarri D, Cai X, Caines H, Calvo E, Camacho E, Camerini P, Campbell M, Canoa Roman V, Capitani GP, Cara Romeo G, Carena F, Carena W, Carminati F, Casanova Díaz A, Caselle M, Castillo Castellanos J, Castillo Hernandez JF, Catanescu V, Cattaruzza E, Cavicchioli C, Cerello P, Chambert V, Chang B, Chapeland S, Charpy A, Charvet JL, Chattopadhyay S, Chattopadhyay S, Cherney M, Cheshkov C, Cheynis B, Chiavassa E, Chibante Barroso V, Chinellato DD, Chochula P, Choi K, Chojnacki M, Christakoglou P, Christensen CH, Christiansen P, Chujo T, Chuman F, Cicalo C, Cifarelli L, Cindolo F, Cleymans J, Cobanoglu O, Coffin JP, Coli S, Colla A, Conesa Balbastre G, Conesa Del Valle Z, Conner ES, Constantin P, Contin G, Contreras JG, Corrales Morales Y, Cormier TM, Cortese P, Cortés Maldonado I, Cosentino MR, Costa F, Cotallo ME, Crescio E, Crochet P, Cuautle E, Cunqueiro L, Cussonneau J, Dainese A, Dalsgaard HH, Danu A, Das I, Dash A, Dash S, de Barros GO, De Caro A, de Cataldo G, de Cuveland J, De Falco A, De Gaspari M, de Groot J, De Gruttola D, De Marco N, De Pasquale S, De Remigis R, de Rooij R, de Vaux G, Delagrange H, Delgado Y, Dellacasa G, Deloff A, Demanov V, Dénes E, Deppman A, D'Erasmo G, Derkach D, Devaux A, Di Bari D, Di Giglio C, Di Liberto S, Di Mauro A, Di Nezza P, Dialinas M, Díaz L, Díaz R, Dietel T, Divià R, Djuvsland O, Dobretsov V, Dobrin A, Dobrowolski T, Dönigus B, Domínguez I, Don DM, Dordic O, Dubey AK, Dubuisson J, Ducroux L, Dupieux P, Dutta Majumdar AK, Dutta Majumdar MR, Elia D, Emschermann D, Enokizono A, Espagnon B, Estienne M, Esumi S, Evans D, Evrard S, Eyyubova G, Fabjan CW, Fabris D, Faivre J, Falchieri D, Fantoni A, Fasel M, Fateev O, Fearick R, Fedunov A, Fehlker D, Fekete V, Felea D, Fenton-Olsen B, Feofilov G, Fernández Téllez A, Ferreiro EG, Ferretti A, Ferretti R, Figueredo MA, Filchagin S, Fini R, Fionda FM, Fiore EM, Floris M, Fodor Z, Foertsch S, Foka P, Fokin S, Formenti F, Fragiacomo E, Fragkiadakis M, Frankenfeld U, Frolov A, Fuchs U, Furano F, Furget C, Fusco Girard M, Gaardhøje JJ, Gadrat S, Gagliardi M, Gago A, Gallio M, Ganoti P, Ganti MS, Garabatos C, García Trapaga C, Gebelein J, Gemme R, Germain M, Gheata A, Gheata M, Ghidini B, Ghosh P, Giraudo G, Giubellino P, Gladysz-Dziadus E, Glasow R, Glässel P, Glenn A, Gómez Jiménez R, González Santos H, González-Trueba LH, González-Zamora P, Gorbunov S, Gorbunov Y, Gotovac S, Gottschlag H, Grabski V, Grajcarek R, Grelli A, Grigoras A, Grigoras C, Grigoriev V, Grigoryan A, Grigoryan S, Grinyov B, Grion N, Gros P, Grosse-Oetringhaus JF, Grossiord JY, Grosso R, Guber F, Guernane R, Guerra C, Guerzoni B, Gulbrandsen K, Gulkanyan H, Gunji T, Gupta A, Gupta R, Gustafsson HA, Gutbrod H, Haaland O, Hadjidakis C, Haiduc M, Hamagaki H, Hamar G, Hamblen J, Han BH, Harris JW, Hartig M, Harutyunyan A, Hasch D, Hasegan D, Hatzifotiadou D, Hayrapetyan A, Heide M, Heinz M, Helstrup H, Herghelegiu A, Hernández C, Herrera Corral G, Herrmann N, Hetland KF, Hicks B, Hiei A, Hille PT, Hippolyte B, Horaguchi T, Hori Y, Hristov P, Hrivnácová I, Hu S, Huang M, Huber S, Humanic TJ, Hutter D, Hwang DS, Ichou R, Ilkaev R, Ilkiv I, Inaba M, Innocenti PG, Ippolitov M, Irfan M, Ivan C, Ivanov A, Ivanov M, Ivanov V, Iwasaki T, Jachołkowski A, Jacobs P, Jancurová L, Jangal S, Janik R, Jena C, Jena S, Jirden L, Jones GT, Jones PG, Jovanović P, Jung H, Jung W, Jusko A, Kaidalov AB, Kalcher S, Kalinák P, Kalisky M, Kalliokoski T, Kalweit A, Kamal A, Kamermans R, Kanaki K, Kang E, Kang JH, Kapitan J, Kaplin V, Kapusta S, Karavichev O, Karavicheva T, Karpechev E, Kazantsev A, Kebschull U, Keidel R, Khan MM, Khan SA, Khanzadeev A, Kharlov Y, Kikola D, Kileng B, Kim DJ, Kim DS, Kim DW, Kim HN, Kim J, Kim JH, Kim JS, Kim M, Kim M, Kim SH, Kim S, Kim Y, Kirsch S, Kisel I, Kiselev S, Kisiel A, Klay JL, Klein J, Klein-Bösing C, Kliemant M, Klovning A, Kluge A, Knichel ML, Kniege S, Koch K, Kolevatov R, Kolojvari A, Kondratiev V, Kondratyeva N, Konevskih A, Kornaś E, Kour R, Kowalski M, Kox S, Kozlov K, Kral J, Králik I, Kramer F, Kraus I, Kravcáková A, Krawutschke T, Krivda M, Krumbhorn D, Krus M, Kryshen E, Krzewicki M, Kucheriaev Y, Kuhn C, Kuijer PG, Kumar L, Kumar N, Kupczak R, Kurashvili P, Kurepin A, Kurepin AN, Kuryakin A, Kushpil S, Kushpil V, Kutouski M, Kvaerno H, Kweon MJ, Kwon Y, La Rocca P, Lackner F, Ladrón de Guevara P, Lafage V, Lal C, Lara C, Larsen DT, Laurenti G, Lazzeroni C, Le Bornec Y, Le Bris N, Lee H, Lee KS, Lee SC, Lefèvre F, Lenhardt M, Leistam L, Lehnert J, Lenti V, León H, León Monzón I, León Vargas H, Lévai P, Li X, Li Y, Lietava R, Lindal S, Lindenstruth V, Lippmann C, Lisa MA, Liu L, Loginov V, Lohn S, Lopez X, López Noriega M, López-Ramírez R, López Torres E, Løvhøiden G, Lozea Feijo Soares A, Lu S, Lunardon M, Luparello G, Luquin L, Lutz JR, Ma K, Ma R, Madagodahettige-Don DM, Maevskaya A, Mager M, Mahapatra DP, Maire A, Makhlyueva I, Mal'kevich D, Malaev M, Malagalage KJ, Maldonado Cervantes I, Malek M, Malkiewicz T, Malzacher P, Mamonov A, Manceau L, Mangotra L, Manko V, Manso F, Manzari V, Mao Y, Mares J, Margagliotti GV, Margotti A, Marín A, Martashvili I, Martinengo P, Martínez Hernández MI, Martínez Davalos A, Martínez García G, Maruyama Y, Marzari Chiesa A, Masciocchi S, Masera M, Masetti M, Masoni A, Massacrier L, Mastromarco M, Mastroserio A, Matthews ZL, Matyja A, Mayani D, Mazza G, Mazzoni MA, Meddi F, Menchaca-Rocha A, Mendez Lorenzo P, Meoni M, Mercado Pérez J, Mereu P, Miake Y, Michalon A, Miftakhov N, Milano L, Milosevic J, Minafra F, Mischke A, Miśkowiec D, Mitu C, Mizoguchi K, Mlynarz J, Mohanty B, Molnar L, Mondal MM, Montaño Zetina L, Monteno M, Montes E, Morando M, Moretto S, Morsch A, Moukhanova T, Muccifora V, Mudnic E, Muhuri S, Müller H, Munhoz MG, Munoz J, Musa L, Musso A, Nandi BK, Nania R, Nappi E, Navach F, Navin S, Nayak TK, Nazarenko S, Nazarov G, Nedosekin A, Nendaz F, Newby J, Nianine A, Nicassio M, Nielsen BS, Nikolaev S, Nikolic V, Nikulin S, Nikulin V, Nilsen BS, Nilsson MS, Noferini F, Nomokonov P, Nooren G, Novitzky N, Nyatha A, Nygaard C, Nyiri A, Nystrand J, Ochirov A, Odyniec G, Oeschler H, Oinonen M, Okada K, Okada Y, Oldenburg M, Oleniacz J, Oppedisano C, Orsini F, Ortiz Velasquez A, Ortona G, Oskarsson A, Osmic F, Osterman L, Ostrowski P, Otterlund I, Otwinowski J, Ovrebekk G, Oyama K, Ozawa K, Pachmayer Y, Pachr M, Padilla F, Pagano P, Paić G, Painke F, Pajares C, Pal S, Pal SK, Palaha A, Palmeri A, Panse R, Papikyan V, Pappalardo GS, Park WJ, Pastircák B, Pastore C, Paticchio V, Pavlinov A, Pawlak T, Peitzmann T, Pepato A, Pereira H, Peressounko D, Pérez C, Perini D, Perrino D, Peryt W, Peschek J, Pesci A, Peskov V, Pestov Y, Peters AJ, Petrácek V, Petridis A, Petris M, Petrov P, Petrovici M, Petta C, Peyré J, Piano S, Piccotti A, Pikna M, Pillot P, Pinazza O, Pinsky L, Pitz N, Piuz F, Platt R, Płoskoń M, Pluta J, Pocheptsov T, Pochybova S, Podesta Lerma PL, Poggio F, Poghosyan MG, Polák K, Polichtchouk B, Polozov P, Polyakov V, Pommeresch B, Pop A, Posa F, Pospísil V, Potukuchi B, Pouthas J, Prasad SK, Preghenella R, Prino F, Pruneau CA, Pshenichnov I, Puddu G, Pujahari P, Pulvirenti A, Punin A, Punin V, Putis M, Putschke J, Quercigh E, Rachevski A, Rademakers A, Radomski S, Räihä TS, Rak J, Rakotozafindrabe A, Ramello L, Ramírez Reyes A, Rammler M, Raniwala R, Raniwala S, Räsänen SS, Rashevskaya I, Rath S, Read KF, Real JS, Redlich K, Renfordt R, Reolon AR, Reshetin A, Rettig F, Revol JP, Reygers K, Ricaud H, Riccati L, Ricci RA, Richter M, Riedler P, Riegler W, Riggi F, Rivetti A, Rodriguez Cahuantzi M, Røed K, Röhrich D, Román López S, Romita R, Ronchetti F, Rosinský P, Rosnet P, Rossegger S, Rossi A, Roukoutakis F, Rousseau S, Roy C, Roy P, Rubio-Montero AJ, Rui R, Rusanov I, Russo G, Ryabinkin E, Rybicki A, Sadovsky S, Safarík K, Sahoo R, Saini J, Saiz P, Sakata D, Salgado CA, Salgueiro Domingues da Silva R, Salur S, Samanta T, Sambyal S, Samsonov V, Sándor L, Sandoval A, Sano M, Sano S, Santo R, Santoro R, Sarkamo J, Saturnini P, Scapparone E, Scarlassara F, Scharenberg RP, Schiaua C, Schicker R, Schindler H, Schmidt C, Schmidt HR, Schossmaier K, Schreiner S, Schuchmann S, Schukraft J, Schutz Y, Schwarz K, Schweda K, Scioli G, Scomparin E, Scott PA, Segato G, Semenov D, Senyukov S, Seo J, Serci S, Serkin L, Serradilla E, Sevcenco A, Sgura I, Shabratova G, Shahoyan R, Sharkov G, Sharma N, Sharma S, Shigaki K, Shimomura M, Shtejer K, Sibiriak Y, Siciliano M, Sicking E, Siddi E, Siemiarczuk T, Silenzi A, Silvermyr D, Simili E, Simonetti G, Singaraju R, Singh R, Singhal V, Sinha BC, Sinha T, Sitar B, Sitta M, Skaali TB, Skjerdal K, Smakal R, Smirnov N, Snellings R, Snow H, Søgaard C, Soloviev A, Soltveit HK, Soltz R, Sommer W, Son CW, Son H, Song M, Soos C, Soramel F, Soyk D, Spyropoulou-Stassinaki M, Srivastava BK, Stachel J, Staley F, Stan E, Stefanek G, Stefanini G, Steinbeck T, Stenlund E, Steyn G, Stocco D, Stock R, Stolpovsky P, Strmen P, Suaide AA, Subieta Vásquez MA, Sugitate T, Suire C, Sumbera M, Susa T, Swoboda D, Symons J, Szanto de Toledo A, Szarka I, Szostak A, Szuba M, Tadel M, Tagridis C, Takahara A, Takahashi J, Tanabe R, Tapia Takaki JD, Taureg H, Tauro A, Tavlet M, Tejeda Muñoz G, Telesca A, Terrevoli C, Thäder J, Tieulent R, Tlusty D, Toia A, Tolyhy T, Torcato de Matos C, Torii H, Torralba G, Toscano L, Tosello F, Tournaire A, Traczyk T, Tribedy P, Tröger G, Truesdale D, Trzaska WH, Tsiledakis G, Tsilis E, Tsuji T, Tumkin A, Turrisi R, Turvey A, Tveter TS, Tydesjö H, Tywoniuk K, Ulery J, Ullaland K, Uras A, Urbán J, Urciuoli GM, Usai GL, Vacchi A, Vala M, Valencia Palomo L, Vallero S, van der Kolk N, Vande Vyvre P, van Leeuwen M, Vannucci L, Vargas A, Varma R, Vasiliev A, Vassiliev I, Vasileiou M, Vechernin V, Venaruzzo M, Vercellin E, Vergara S, Vernet R, Verweij M, Vetlitskiy I, Vickovic L, Viesti G, Vikhlyantsev O, Vilakazi Z, Villalobos Baillie O, Vinogradov A, Vinogradov L, Vinogradov Y, Virgili T, Viyogi YP, Vodopianov A, Voloshin K, Voloshin S, Volpe G, von Haller B, Vranic D, Vrláková J, Vulpescu B, Wagner B, Wagner V, Wallet L, Wan R, Wang D, Wang Y, Wang Y, Watanabe K, Wen Q, Wessels J, Westerhoff U, Wiechula J, Wikne J, Wilk A, Wilk G, Williams MC, Willis N, Windelband B, Xu C, Yang C, Yang H, Yasnopolskiy S, Yermia F, Yi J, Yin Z, Yokoyama H, Yoo IK, Yuan X, Yurevich V, Yushmanov I, Zabrodin E, Zagreev B, Zalite A, Zampolli C, Zanevsky Y, Zaporozhets S, Zarochentsev A, Závada P, Zbroszczyk H, Zelnicek P, Zenin A, Zepeda A, Zgura I, Zhalov M, Zhang X, Zhou D, Zhou S, Zhu J, Zichichi A, Zinchenko A, Zinovjev G, Zoccarato Y, Zychácek V, Zynovyev M.
PMID: 20868032
Phys Rev Lett. 2010 Aug 13;105(7):072002. doi: 10.1103/PhysRevLett.105.072002. Epub 2010 Aug 12.

The ratio of the yields of antiprotons to protons in pp collisions has been measured by the ALICE experiment at sqrt[s]=0.9 and 7 TeV during the initial running periods of the Large Hadron Collider. The measurement covers the transverse...

Spin Polarized Alkali Clusters: Observation of Quartet States of the Sodium Trimer.

Physical review letters

Callegari C, Ernst WE, Gutowski M, Higgins J, Lehmann KK, Reho J, Scoles G.
PMID: 10062562
Phys Rev Lett. 1996 Nov 25;77(22):4532-4535. doi: 10.1103/PhysRevLett.77.4532.

No abstract available.

Personal resources and satisfaction with life in Marfan syndrome patients with aortic pathology and in abdominal aortic aneurysm patients.

Kardiochirurgia i torakochirurgia polska = Polish journal of cardio-thoracic surgery

Stanišić MG, Rzepa T, Gawrońska A, Kubaszewski P, Putowski M, Stefaniak S, Perek B.
PMID: 29681958
Kardiochir Torakochirurgia Pol. 2018 Mar;15(1):27-30. doi: 10.5114/kitp.2018.74672. Epub 2018 Mar 28.

INTRODUCTION: Whether or not the source of aortic pathology is Marfan syndrome (MFS) or other processes leading to development of abdominal aorta aneurysms (AAA), the awareness of pathology may lead to an emotional upset and low assessment of satisfaction...

Contribution of electron correlation to the stability of dipole-bound anionic states.

Physical review. A, Atomic, molecular, and optical physics

Boldyrev AI, Gutowski M, Jordan KD, Simons J, Skurski P.
PMID: 9913678
Phys Rev A. 1996 Sep;54(3):1906-1909. doi: 10.1103/physreva.54.1906.

No abstract available.

Photoinduced Chemical Dynamics of High-Spin Alkali Trimers.

Science (New York, N.Y.)

Higgins J, Callegari C, Reho J, Stienkemeier F, Ernst WE, Lehmann KK, Gutowski M, Scoles G.
PMID: 8662549
Science. 1996 Aug 02;273(5275):629-31. doi: 10.1126/science.273.5275.629.

Nanometer-sized helium droplets, each containing about 10(4) helium atoms, were used as an inert substrate on which to form previously unobserved, spin-3/2 (quartet state) alkali trimers. Dispersed fluorescence measurements reveal that, upon electronic excitation, the quartet trimers undergo intersystem...

Probing the plasmon-driven Suzuki-Miyaura coupling reactions with cargo-TERS towards tailored catalysis.

Nanoscale

Li Z, Kurouski D.
PMID: 34190293
Nanoscale. 2021 Jul 15;13(27):11793-11799. doi: 10.1039/d1nr02478g.

We present a label-free approach that is based on tip-enhanced Raman spectroscopy (TERS) for a direct in situ assessment of the molecular reactivity in plasmon-driven reactions. Using this analytical approach, named cargo-TERS, we investigate the relationship between the chemical...

Complementarity of Raman and Infrared spectroscopy for rapid characterization of fucoidan extracts.

Plant methods

Ptak SH, Sanchez L, Fretté X, Kurouski D.
PMID: 34930361
Plant Methods. 2021 Dec 20;17(1):130. doi: 10.1186/s13007-021-00830-6.

BACKGROUND: Fucoidans are sulfated polysaccharides from the cell-wall of brown algae. They have a wide range of applications in medicine, including regenerative medicine, ophthalmology, cancer, and autoimmune disease. Biological activity of fucoidans directly depends on their structure, which remains...

Toxicity and pharmacokinetic profile of SGM-101, a fluorescent anti-CEA chimeric antibody for fluorescence imaging of tumors in patients.

Toxicology reports

Framery B, Gutowski M, Dumas K, Evrard A, Muller N, Dubois V, Quinonero J, Scherninski F, Pèlegrin A, Cailler F.
PMID: 31080749
Toxicol Rep. 2019 Apr 30;6:409-415. doi: 10.1016/j.toxrep.2019.04.011. eCollection 2019.

The real-time improvement of the intraoperative discrimination between different tissue types (particularly between tumor and adjacent normal tissue) using intraoperative imaging represents a considerable advance for oncology surgeons. However, the development of imaging agents is much slower than that...

Rapid and Noninvasive Typing and Assessment of Nutrient Content of Maize Kernels Using a Handheld Raman Spectrometer.

ACS omega

Krimmer M, Farber C, Kurouski D.
PMID: 31616810
ACS Omega. 2019 Sep 26;4(15):16330-16335. doi: 10.1021/acsomega.9b01661. eCollection 2019 Oct 08.

To thrive as a global civilization, food production must meet the demands of our ever-growing population. There are more than a billion people on the planet suffering from malnutrition through poor quality or lack of food. Nutrient content of...

Showing 1 to 12 of 75 entries