7 research outputs found
Pyranose Dehydrogenase Ligand Promiscuity: A Generalized Approach to Simulate Monosaccharide Solvation, Binding, and Product Formation
- Author
- A Amadei
- A Kurakin
- Alexander MacKerell
- B Lai
- BG Miller
- C Oostenbrink
- C Oostenbrink
- C Oostenbrink
- C Sygmund
- Chris Oostenbrink
- CK Peterbauer
- Dietmar Haltrich
- DR Cavener
- GJ Davies
- GM Torrie
- GM Torrie
- H Liu
- HJC Berendsen
- HS Hansen
- I Krondorfer
- I Nobeli
- IG Tironi
- J Hritz
- J Kim
- J Volc
- J Volc
- J-P Ryckaert
- JA Garate
- JD Chodera
- JH Arevalo
- K Hult
- LC James
- Lin Zhixiong
- LP Wackett
- M Kujawa
- M Kujawa
- Michael M. H. Graf
- MMH Graf
- N Basdevant
- N Schmid
- O Khersonsky
- O Khersonsky
- P Sedmera
- RA Jensen
- RA Mariuzza
- RD Lins
- RW Zwanzig
- S Miyamoto
- SBA De Beer
- SBA De Beer
- SD Copley
- TC Tan
- TC Tan
- TN Heinz
- Urban Bren
- UT Bornscheuer
- Wilfred F. van Gunsteren
- Z Lin
- Z Lin
- Publication venue
- 'Public Library of Science (PLoS)'
- Publication date
- Field of study
Covalent docking of selected boron-based serine beta-lactamase inhibitors
- Author
- A Kumar
- AD Becke
- AD Becke
- B Coupez
- BC Roberts
- Beatrice Novati
- D Farina
- D Toledo Warshaviak
- D Tondi
- D Tondi
- DA Case
- E Caselli
- EJ Goldstein
- F Simona
- G Jones
- G Jones
- Giorgio Colombo
- Giovanni Grazioso
- GL Warren
- GM Morris
- HJC Berendsen
- J Sgrignani
- J Sgrignani
- J Sgrignani
- Jacopo Sgrignani
- JDR Knight
- K Zhu
- K Zhu
- KW Lexa
- M Clark
- M Dal Peraro
- M Vivo De
- MJ Frisch
- MJ Hartshorn
- ML Verdonk
- N London
- N Weill
- O Eidam
- O Eidam
- O Trott
- PA Kiener
- RA Powers
- RA Powers
- RA Powers
- RP Ambler
- S Morandi
- SBA Beer de
- SM Drawz
- SM Drawz
- U Essmann
- WL Jorgensen
- X Ouyang
- X Ouyang
- Y Chen
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
Molecular insight into the inhibition mechanism of plant and rat 4-hydroxyphenylpyruvate dioxygenase by molecular docking and DFT calculations
- Author
- A Schulz
- AG Prescott
- Alexandre Alves de Castro
- ARG Petitjean
- B Braga
- B Renaud
- BG Oliveira
- C Baird
- C Yang
- CFB Coutinho
- D Fitzpatick
- D Sost
- DK Gehlhaar
- DW Kolpin
- E Schonbrunn
- EFF Cunha Da
- EG Primel
- EL Rice
- Elaine F. F. da Cunha
- F Corts-Guzman
- F Endo
- G Mitchell
- GR Moran
- J Pretty
- J Secor
- JG Romagni
- K Tomoeda
- KE Pallett
- LK Mati
- M Bizuik
- M Gunsior
- M Kavana
- M Lo’pez-Ramos
- Maíra dos Santos Pires
- Melissa Soares Caetano
- MK Ellis
- MZNG Huang
- PC Abhilash
- R Beaudegnies
- R Cerone
- R Huhn
- R Thomsen
- RFW Bader
- RP Hausinger
- S Eschenburg
- S Lindstedt
- SBA Beer De
- SJ Grabowski
- SR Norris
- SW Lin
- T Colborn
- TC Ramalho
- TC Ramalho
- Telles Cardoso Silva
- Teodorico C. Ramalho
- V Barone
- WA Battaglin
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
Variability in docking success rates due to dataset preparation
- Author
- A Nicholls
- A Rodriguez-Granillo
- AN Jain
- AN Jain
- AN Jain
- AR Leach
- B Seebeck
- B Yang
- C Levinthal
- Christopher I. Williams
- Christopher R. Corbeil
- CR Corbeil
- CR Corbeil
- CR Corbeil
- D Ben-amotz
- E Yuriev
- ES Rangarajan
- G Jones
- GL Warren
- HM Berman
- J Moult
- J Moult
- J Moult
- J Moult
- J Moult
- J Moult
- J Moult
- J Moult
- J-F Truchon
- JB Dunbar
- JP Guthrie
- M Feher
- M Feher
- M Naïm
- M Okamoto
- M Rarey
- MF Lensink
- MF Lensink
- MJ Hartshorn
- ML Verdonk
- MT Geballe
- N Huang
- N Huang
- N Moitessier
- P Englebienne
- P Kolb
- P Labute
- P Labute
- Paul Labute
- Q Cui
- R Méndez
- R Méndez
- R Wang
- RD Smith
- S-Y Huang
- SBA Beer de
- T Sulea
- V Schnecke
- Y-T Wang
- Z Li
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
The Five-To-Six-Coordination Transition of Ferric Human Serum Heme-Albumin Is Allosterically-Modulated by Ibuprofen and Warfarin: A Combined XAS and MD Study
- Author
- A Bocedi
- A di Masi
- A Varshney
- AA Bhattacharya
- AK Malde
- AM Rich
- B Hess
- C Meneghini
- C Meneghini
- C Monesi
- C Oostenbrink
- Carlo Meneghini
- D Cabaret
- D Roccatano
- EC Meng
- EF Pettersen
- F James
- F Mohamadi
- FP Nicoletti
- G Fanali
- G Fanali
- G Fanali
- G Fanali
- G Giuli
- G Nagy
- Gabriella Fanali
- Giorgio Colombo
- HJC Berendsen
- I Fitos
- J Ghuman
- K Kaneko
- L Hedin
- LJ Smith
- Loris Leboffe
- M Bolognesi
- M Bonomi
- M Fasano
- M Fasano
- M Fasano
- M Momenteau
- M Wardell
- Massimiliano Meli
- Mauro Fasano
- MF Perutz
- Monica Bionducci
- MP Jacobson
- P Ascenzi
- P Ascenzi
- P Ascenzi
- P Ascenzi
- P Ascenzi
- P Ascenzi
- P Ascenzi
- P Ascenzi
- P D'Angelo
- P D'Angelo
- PA Lee
- PA Lee
- PA Zunszain
- Paolo Ascenzi
- R Besio
- R Silaghi-Domitrescu
- Rizwan H. Khan
- S Baroni
- S Curry
- S Curry
- S Della Longa
- S Miyamoto
- S Sugio
- SBA de Beer
- Settimio Mobilio
- T Darden
- TE Westre
- Publication venue
- 'Public Library of Science (PLoS)'
- Publication date
- Field of study
Computational Docking as a Tool for the Rational Design of Carbohydrate-Based Drugs
- Author
- A Bhunia
- A Bortolato
- A Laederach
- A Laederach
- A Nurisso
- A Pavlopoulou
- AD Hill
- ADJ Dijk van
- AR Leach
- AT García-Sosa
- AW Götz
- BC Roberts
- BL Foley
- BM Sattelle
- C Chen
- C Hetényi
- C Voss
- C-W Lieth von der
- C-W Lieth von der
- CAK Koppisetty
- CD Rillahan
- CM Nycholat
- CRW Guimarães
- D Neumann
- DB Kitchen
- DF Gauto
- EC Schulz
- G Nicola
- GA Ross
- GL Warren
- GM Morris
- GM Morris
- H Attrill
- H Attrill
- H Berman
- H Gutiérrez-de-Terán
- H Kubinyi
- HM Berman
- I Massova
- ID Kuntz
- J Du
- J Landström
- J Neres
- KF Aoki-Kinoshita
- KF Aoki-Kinoshita
- KT Welch
- L Birch
- L Wang
- M Agostino
- M Frank
- M Frank
- M Itzstein von
- M Lawrenz
- M Vogt
- MJ Forster
- ML Demarco
- MP Repasky
- MS Alphey
- N Dimasi
- N Huang
- N Sapay
- O Korb
- O Schwardt
- O Trott
- P Kolb
- PM Marsden
- PR Crocker
- R Thilagavathi
- RA Friesner
- RJ Radmer
- RJ Russell
- S Perez
- S Rudrawar
- S-Y Huang
- S-Y Huang
- SBA Beer de
- SK Mishra
- T Angata
- T Cheng
- T Scior
- TJ Ritchie
- U Neu
- V Roldós
- W Nasir
- W Sinko
- WF Gunsteren van
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
Predicting drug metabolism: experiment and/or computation?
- Author
- A Bender
- A Fura
- A Gaulton
- A Koutsoukas
- A Shimizu
- A Sivaraman
- A Vedani
- A Warshel
- AF Stepan
- AG Leach
- AL Bowman
- Andreas H. Göller
- AW Götz
- B Bonn
- B Testa
- B Testa
- B Testa
- B Testa
- B Testa
- B Testa
- B Testa
- Bernard Testa
- C Esser
- C Oostenbrink
- CA Marchant
- CA Smith
- CH Bennett
- D Cao
- D Reker
- DA Smith
- DB Kell
- Dieter Lang
- DK Quinn
- DS Wishart
- DS Wishart
- DS Wishart
- DS Wishart
- EA Sullivan
- F Broccatelli
- FP Guengerich
- FP Guengerich
- G Cruciani
- G Klopman
- G Mustafa
- G Nagy
- G Patlewicz
- Gisbert Schneider
- GJ Dear
- GL Warren
- H Grubmuller
- H Hachad
- HM Berman
- I Zamora
- Ian D. Wilson
- ID Wilson
- ID Wilson
- IS Ufimtsev
- J Aqvist
- J Gao
- J Kirchmair
- J Kirchmair
- J Kirchmair
- J Li
- J Meslamani
- J Rautio
- J Skopaliík
- J Zaretzki
- J Zaretzki
- Jens Kunze
- JF Gao
- JG Kirkwood
- JI Vandenberg
- JK Nicholson
- JK Nicholson
- JL Faulon
- Johannes Kirchmair
- K Berka
- KA Youdim
- KM Huttunen
- KM Jenkins
- KR Korzekwa
- L Di
- L Leclercq
- L Ridder
- L Ridder
- L Tan
- L Terfloth
- LC Wienkers
- LE Chovan
- M Hennemann
- M Hewett
- M Kanehisa
- M Rostkowski
- M Weisel
- MJ Sykes
- MJ Williamson
- MP Gleeson
- MP Smithing
- MR Anari
- MS Gordon
- MS Zhu
- N Bodor
- N Scheer
- ND Glube
- NK Mishra
- O Phuangsawai
- OG Mekenyan
- P Ettmayer
- P Rydberg
- P Rydberg
- P Rydberg
- P Rydberg
- P Rydberg
- P Rydberg
- P Tiikkainen
- PA Williams
- PD Rainville
- PJ Goodford
- PK Gillman
- PL Jacobs
- PM van Midwoud
- PN Judson
- PR Porubsky
- R Lonsdale
- RAB van Waterschoot
- RE Amaro
- Robert C. Glen
- RS Obach
- RW Zwanzig
- S Beisken
- S Ekins
- S Ekins
- S Ekins
- S Ferguson
- S Giri
- S Kitamura
- S Ma
- S Preissner
- S Shaik
- S Shaik
- S Thomas
- SB Singh
- SBA de Beer
- SE Adams
- SK Ludemann
- SR Khetani
- T Hendrychova
- T Kaserer
- T Liu
- TJ Athersuch
- V Campagna-Slater
- V Cojocaru
- V Cojocaru
- W Jacobsen
- W Tang
- Z Yan
- Á Tarcsay
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study