Detalhe da pesquisa
1.
Acquired resistance to IDH inhibition through trans or cis dimer-interface mutations.
Nature
; 559(7712): 125-129, 2018 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-29950729
2.
Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions.
J Comput Aided Mol Des
; 35(2): 131-166, 2021 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-33394238
3.
Standard state free energies, not pKas, are ideal for describing small molecule protonation and tautomeric states.
J Comput Aided Mol Des
; 34(5): 561-573, 2020 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-32052350
4.
L-2-Hydroxyglutarate production arises from noncanonical enzyme function at acidic pH.
Nat Chem Biol
; 13(5): 494-500, 2017 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-28263965
5.
pKa measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments.
J Comput Aided Mol Des
; 32(10): 1117-1138, 2018 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-30406372
6.
Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge.
J Comput Aided Mol Des
; 30(11): 945-958, 2016 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-27718028
7.
Biomolecular Simulations under Realistic Macroscopic Salt Conditions.
J Phys Chem B
; 122(21): 5466-5486, 2018 05 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-29649876
8.
Bayesian analysis of isothermal titration calorimetry for binding thermodynamics.
PLoS One
; 13(9): e0203224, 2018.
Artigo
em Inglês
| MEDLINE | ID: mdl-30212471
9.
Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes via Nonequilibrium Candidate Monte Carlo.
J Phys Chem B
; 122(21): 5579-5598, 2018 05 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-29486559
10.
eTOX ALLIES: an automated pipeLine for linear interaction energy-based simulations.
J Cheminform
; 9(1): 58, 2017 Nov 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-29159598
11.
To Polarize or Not to Polarize? Charge-on-Spring versus KBFF Models for Water and Methanol Bulk and Vapor-Liquid Interfacial Mixtures.
J Chem Theory Comput
; 12(5): 2373-87, 2016 May 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-27045390
12.
Toward Automated Benchmarking of Atomistic Force Fields: Neat Liquid Densities and Static Dielectric Constants from the ThermoML Data Archive.
J Phys Chem B
; 119(40): 12912-20, 2015 Oct 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-26339862
13.
Hypoxia Induces Production of L-2-Hydroxyglutarate.
Cell Metab
; 22(2): 304-11, 2015 Aug 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-26212717
14.
QM/MM-Based Fitting of Atomic Polarizabilities for Use in Condensed-Phase Biomolecular Simulation.
J Chem Theory Comput
; 8(10): 3839-53, 2012 Oct 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-26593025