5 research outputs found
A Three-Site Mechanism for Agonist/Antagonist Selective Binding to Vasopressin Receptors
- Author
- Publication venue
- Publication date
- 17/05/2016
- Field of study
Molecular-dynamics simulations with metadynamics enhanced sampling reveal three distinct binding sites for arginine vasopressin (AVP) within its V2 -receptor (V2 R). Two of these, the vestibule and intermediate sites, block (antagonize) the receptor, and the third is the orthosteric activation (agonist) site. The contacts found for the orthosteric site satisfy all the requirements deduced from mutagenesis experiments. Metadynamics simulations for V2 R and its V1a R-analog give an excellent correlation with experimental binding free energies by assuming that the most stable binding site in the simulations corresponds to the experimental binding free energy in each case. The resulting three-site mechanism separates agonists from antagonists and explains subtype selectivity
11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.
- Author
- Abel R
- Achenbach J
- Adikwu UM
- Ain QU
- Al-Yamori R
- Alhalabi Z
- Aniceto N
- Ansideri F
- Baker D
- Balducci A
- Banting L
- Barilla J
- Barrett I
- Basu D
- Baumann K
- Bender A
- Bender A
- Bender A
- Berg E
- Bergström F
- Bermudez M
- Bietz S
- Bietz S
- Bodnarchuk MS
- Boeckler FM
- Boeckler FM
- Bojarski AJ
- Bojarski AJ
- Borbulevych OY
- Buchholz M
- Bulusu KC
- Bureau R
- Böckler FM
- Böttcher S
- Büttner FM
- Cao Q
- Cappel D
- Cheeseright T
- Clark RD
- Clark T
- Da Costa FB
- Dahlgren M
- De Graaf C
- Demuth H-U
- Dorfman R
- Dubrucq K
- Ecker GF
- Edman K
- Egelkraut-Holtus M
- Eid S
- Eigner-Pitto V
- Engel J
- Engkvist O
- Epple M
- Essex JW
- Evers A
- Exner TE
- Fan T-P
- Fechner U
- Finkelmann AR
- Firaha DS
- Firth M
- Fourches D
- Fraaije JH
- Frach R
- Frach R
- Fraczkiewicz R
- Freitas A
- Friedrich N-O
- Friesner R
- Fu X
- Fuchs JE
- Fulle S
- Furtado F
- Garg P
- Gervasio FL
- Ghafourian T
- Glen R
- Gracia RS
- Grebner C
- Guallar V
- Göller AH
- Günther MB
- Günther S
- Güssregen S
- Haensele E
- Heidrich J
- Heil J
- Hennig S
- Herrmann G
- Hessler G
- Hilbig M
- Himmler H-J
- Hoffgaard F
- Hogner A
- Hollóczki O
- Horinek D
- Hošek P
- Husch T
- Ibezim A
- Ihlenfeldt WD
- Ihlenfeldt WD
- Jardin C
- Judson P
- Jäger C
- Kalinowski L
- Kalliokoski T
- Kast SM
- Kast SM
- Kast SM
- Kibies P
- Kibies P
- Kirchmair J
- Kirchner B
- Kireeva N
- Klute W
- Koch O
- Koch P
- Kohlbacher O
- Kolb P
- Korth M
- Kos A
- Kramer C
- Krilov G
- Krotzky T
- Krotzky T
- Kuhn H
- Kuhn MA
- Kurczab R
- Kühne R
- Lange A
- Lange A
- Lanig H
- Laufer S
- Levine Z
- Li X
- Lifongo LL
- Lin T
- Lisurek M
- Lokajíček MV
- Mackey M
- Masek BB
- Mathea M
- Matter H
- Mbah CJ
- Mbaze LM
- McWilliams L
- Mervin L
- Mervin LH
- Mittal S
- Mohamad-Zobir SZ
- Montanari F
- Moser D
- Mrugalla F
- Mullen R
- Murray DC
- Nagy S
- Nahum O
- Naß A
- Nguyen QD
- Nogueira MS
- Ntie-Kang F
- Ntie-Kang F
- Ntie-Kang F
- Nwodo NJ
- Oliveira Santos JS-D
- Oliveira TB
- Omoto K
- Onlia I
- Ostroumov D
- Owen RM
- Panecka J
- Patel H
- Pervov VS
- Petrov A
- Pisaková H
- Pleik S
- Polokoff M
- Pongratz T
- Pretzel J
- Proschak E
- Pryde DC
- Pöhner IA
- Rarey M
- Rarey M
- Rarey M
- Rauh D
- Renner G
- Renner G
- Richmond NJ
- Rickmeyer T
- Rippmann F
- Ross GA
- Ruff M
- Rupp B
- Saladino G
- Saleh N
- Sandmann A
- Sandmann A
- Schall C
- Schmidt D
- Schmidt TC
- Schmidt TJ
- Schmidtke P
- Schneider G
- Schomburg KT
- Schram J
- Schulz R
- Schütter C
- Segler MHS
- Senderowitz H
- Shaikh N
- Shea J-E
- Sherman W
- Sievers-Engler A
- Simoben CV
- Simr P
- Sippl W
- Smith S
- Solovev VP
- Soltanshahi F
- Sommer K
- Sotriffer CA
- Spiwok V
- Stehle T
- Steinbrecher TB
- Steudle A
- Sticht H
- Strohfeldt S
- Sánchez-García E
- Tautermann CS
- Torda AE
- Torella R
- Truszkowski A
- Turk S
- Tyrchan C
- Tyrchan C
- Ulander J
- Ulander J
- Van den Broek K
- Van den Broek K
- Van Oeyen A
- Volkamer A
- Wade RC
- Waldman M
- Waller MP
- Wang L
- Warszycki D
- Weber J
- Wessjohann L
- Westerhoff LM
- Whitley DC
- Wieczorek V
- Wolber G
- Yosipof A
- Zdrazil B
- Zielesny A
- Zimmermann MO
- Zoufir A
- Śmieja M
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- 25/03/2016
- Field of study
Recommended from our members
11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.
- Author
- Balducci Andrea
- Banting Lee
- Barilla Jiří
- Basu Debjit
- Bender Andreas
- Bermudez Marcel
- Bietz Stefan
- Bodnarchuk Michael S
- Boeckler Frank M
- Boeckler Frank M
- Bulusu Krishna C
- Bureau Ronan
- Clark Timothy
- de Graaf Chris
- Eid Sameh
- Engel Julian
- Epple Matthias
- Essex Jonathan W
- Evers Andreas
- Exner Thomas E
- Fechner Uli
- Finkelmann Arndt R
- Firaha Dzmitry S
- Fraaije Johannes Hans
- Frach Roland
- Friedrich Nils-Ole
- Fulle Simone
- Gervasio Francesco L
- Gracia Ruben Serral
- Göller Andreas H
- Günther Stefan
- Güssregen Stefan
- Haensele Elke
- Heidrich Johannes
- Heil Jochen
- Hessler Gerhard
- Hoffgaard Franziska
- Hollóczki Oldamur
- Husch Tamara
- Judson Philip
- Kast Stefan M
- Kibies Patrick
- Kirchner Barbara
- Kireeva Natalia
- Kohlbacher Oliver
- Korth Martin
- Krotzky Timo
- Kuhn Hubert
- Lange Andreas
- Lanig Harald
- Levine Zachary
- Lifongo Lydia L
- Lokajíček Miloš V
- Matter Hans
- Mbaze Luc Meva'a
- Mullen Ryan
- Nahum Oren
- Ntie-Kang Fidele
- Ntie-Kang Fidele
- Ntie-Kang Fidele
- Oliveira Santos Jana Sopkova-de
- Onlia Ionut
- Ostroumov Denis
- Pervov Vladislav S
- Petrov Alexandre
- Pisaková Hana
- Pleik Stefanie
- Rarey Matthias
- Rauh Daniel
- Richmond Nicola J
- Rippmann Friedrich
- Ross Gregory A
- Ruff Manuel
- Saladino Giorgio
- Saleh Noureldin
- Sandmann Achim
- Schmidtke Peter
- Schneider Gisbert
- Schulz Robert
- Schütter Christoph
- Segler Marwin HS
- Senderowitz Hanoch
- Shea Joan-Emma
- Simoben Conrad V
- Simr Pavel
- Sippl Wolfgang
- Smith Steven
- Solovev Vitaly P
- Tautermann Christofer S
- Torda Andrew E
- Truszkowski Andreas
- Turk Samo
- van den Broek Karina
- Volkamer Andrea
- Waller Mark P
- Whitley David C
- Wolber Gerhard
- Yosipof Abraham
- Zielesny Achim
- Zimmermann Markus O
- Publication venue
- eScholarship, University of California
- Publication date
- 01/04/2016
- Field of study
11th German Conference on Chemoinformatics (GCC 2015)
- Author
- Abraham Yosipof
- Achim Sandmann
- Achim Sandmann
- Achim Zielesny
- Adrian Sievers-Engler
- Akachukwu Ibezim
- Albert van Oeyen
- Alex Freitas
- Alexander Kos
- Alexander Steudle
- Alexandra Naß
- Alexandre Petrov
- Anders Hogner
- Andrea Balducci
- Andrea Volkamer
- Andreas Bender
- Andreas Bender
- Andreas Bender
- Andreas Evers
- Andreas H. Göller
- Andreas Lange
- Andreas Lange
- Andreas Truszkowski
- Andrew E. Torda
- Andrzej J. Bojarski
- Andrzej J. Bojarski
- Arndt R. Finkelmann
- Azedine Zoufir
- Barbara Kirchner
- Barbara Zdrazil
- Bernd Rupp
- Brian B. Masek
- Chika J. Mbah
- Chris de Graaf
- Christian Jäger
- Christian Kramer
- Christian Tyrchan
- Christian Tyrchan
- Christofer S. Tautermann
- Christoph A. Sotriffer
- Christoph Grebner
- Christoph Schall
- Christoph Schütter
- Christophe Jardin
- Conrad V. Simoben
- Daniel Cappel
- Daniel Moser
- Daniel Rauh
- David Baker
- David C. Murray
- David C. Pryde
- David C. Whitley
- Dawid Warszycki
- Debjit Basu
- Denis Fourches
- Denis Ostroumov
- Denis Schmidt
- Dominik Horinek
- Dzmitry S. Firaha
- Elke Haensele
- Ellen Berg
- Elsa Sánchez-García
- Eugen Proschak
- Felix M. Büttner
- Fernando B. da Costa
- Fidele Ntie-Kang
- Fidele Ntie-Kang
- Fidele Ntie-Kang
- Filipe Furtado
- Florian Mrugalla
- Floriane Montanari
- Francesco Ansideri
- Francesco L. Gervasio
- Frank M. Boeckler
- Frank M. Boeckler
- Frank M. Böckler
- Franziska Hoffgaard
- Fred Soltanshahi
- Fredrik Bergström
- Friedrich Rippmann
- Gerhard F. Ecker
- Gerhard Hessler
- Gerhard Wolber
- Gerrit Renner
- Gerrit Renner
- Giorgio Saladino
- Gisbert Schneider
- Goran Krilov
- Gregory A. Ross
- Guido Herrmann
- Hana Pisaková
- Hanoch Senderowitz
- Hans Matter
- Hans-Jürgen Himmler
- Hans-Ulrich Demuth
- Harald Lanig
- Heinrich Sticht
- Hitesh Patel
- Hubert Kuhn
- Ian Barrett
- Ina A. Pöhner
- Ionut Onlia
- Jana Sopkova-de Oliveira Santos
- Janosch Achenbach
- Jette Pretzel
- Jiří Barilla
- Joan-Emma Shea
- Joanna Panecka
- Jochen Heil
- Johan Ulander
- Johan Ulander
- Johannes Fraaije
- Johannes Heidrich
- Johannes Kirchmair
- Jonathan W. Essex
- Julia Weber
- Julian E. Fuchs
- Julian Engel
- Jürgen Schram
- Kai Sommer
- Karen Dubrucq
- Karen T. Schomburg
- Karina van den Broek
- Karina van den Broek
- Karl Edman
- Kiyoyuki Omoto
- Knut Baumann
- Krishna C. Bulusu
- Lance M. Westerhoff
- Lee Banting
- Lena Kalinowski
- Lewis H. Mervin
- Lewis Mervin
- Lingle Wang
- Lisa McWilliams
- Luc Meva’a Mbaze
- Ludger Wessjohann
- Lydia L. Lifongo
- Manuel Ruff
- Marcel B. Günther
- Marcel Bermudez
- Marek Śmieja
- Marion Egelkraut-Holtus
- Mark Mackey
- Mark P. Waller
- Mark Polokoff
- Markus Dahlgren
- Markus O. Zimmermann
- Martin Korth
- Marvin Waldman
- Marwin H. S. Segler
- Matthias Epple
- Matthias Hilbig
- Matthias Rarey
- Matthias Rarey
- Matthias Rarey
- Mauro S. Nogueira
- Maximilian A. Kuhn
- Michael Lisurek
- Michael S. Bodnarchuk
- Mike Firth
- Miloš V. Lokajíček
- Miriam Mathea
- Mirko Buchholz
- Natalia Aniceto
- Natalia Kireeva
- Neem Shaikh
- Ngozi J. Nwodo
- Nicola J. Richmond
- Nils-Ole Friedrich
- Noureldin Saleh
- Ola Engkvist
- Oldamur Hollóczki
- Oleg Y. Borbulevych
- Oliver Koch
- Oliver Kohlbacher
- Oren Nahum
- Patrick Kibies
- Patrick Kibies
- Pavel Simr
- Peter Kolb
- Peter Schmidtke
- Petr Hošek
- Philip Judson
- Pierre Koch
- Prabha Garg
- Qing Cao
- Quoc Dat Nguyen
- Qurrat U. Ain
- Raed Al-Yamori
- Rafał Kurczab
- Rebecca C. Wade
- Richard Friesner
- Robert Abel
- Robert D. Clark
- Robert Fraczkiewicz
- Robert Glen
- Robert M. Owen
- Robert Schulz
- Roland Frach
- Roland Frach
- Roman Dorfman
- Ronald Kühne
- Ronan Bureau
- Rubben Torella
- Ruben Serral Gracia
- Ryan Mullen
- Sameh Eid
- Samo Turk
- Saraphina Böttcher
- Simone Fulle
- Siti Zuraidah Mohamad-Zobir
- Stefan Bietz
- Stefan Bietz
- Stefan Günther
- Stefan Güssregen
- Stefan Laufer
- Stefan M. Kast
- Stefan M. Kast
- Stefan M. Kast
- Stefanie Pleik
- Stephan Nagy
- Steven Smith
- Steven Strohfeldt
- Sumit Mittal
- Susanne Hennig
- Tai-Ping Fan
- Tamara Husch
- Taravat Ghafourian
- Teng Lin
- Thilo Stehle
- Thomas B. Steinbrecher
- Thomas E. Exner
- Thomas J. Schmidt
- Thomas Rickmeyer
- Tiago B. Oliveira
- Tim Cheeseright
- Tim Pongratz
- Timo Krotzky
- Timo Krotzky
- Timothy Clark
- Torsten C. Schmidt
- Tuomo Kalliokoski
- Uli Fechner
- Umale M. Adikwu
- Valentina Eigner-Pitto
- Victor Guallar
- Vitaly P. Solovev
- Vivien Wieczorek
- Vladislav S. Pervov
- Vojtěch Spiwok
- Wolf D. Ihlenfeldt
- Wolf D. Ihlenfeldt
- Wolfgang Klute
- Wolfgang Sippl
- Woody Sherman
- Xianjun Fu
- Xitong Li
- Zachary Levine
- Zayan Alhalabi
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study